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DOE OSTI2020

Materials Data on K3Na(B3O5)4 by Materials Project

K3Na(B3O5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.99 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.45 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.39 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.42 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.40 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.41 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.84 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.88 Å. There are thirty-six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventeenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the eighteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the nineteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) B–O bond length. In the twentieth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the twenty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the twenty-sixth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-seventh B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the twenty-eighth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the twenty-ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the thirtieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the thirty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the thirty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the thirty-third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, and two B3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two B3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the forty-first

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.31 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.24 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.40 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.21 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.26 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.32 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.38 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.21 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.23 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.32 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one P5+ atom to form distorted corner-shar

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zn(PS4)2 by Materials Project

Li4Zn(PS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.55–2.62 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.66 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.57–2.59 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.65 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.69 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.50–2.71 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.54–2.65 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.50–2.60 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.42 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.40 Å) Li–S bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.45 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.44 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.41 Å) Li–S bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.46 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.46 Å. In the sixteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.44 Å. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. In the eighteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.45 Å. In the nineteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the twenty-first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.45 Å. In the twenty-second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.42 Å. In the twenty-third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.47 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.50 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.53 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.45 Å) Li–S bond lengths. In the twenty-ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.49 Å. In the thirtieth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.47 Å. In the thirty-first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. In the thirty-second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.49 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.42 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.40 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.40 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.40 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.39 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.38 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.12 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.10 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are one shorter (2.02 Å) and three longer (2.07 Å) P–S bond lengths. In the sixth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li47(CoO4)8 by Materials Project

Li47(CoO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-seven inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the tenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the eleventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the thirteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the fourteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the fifteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the sixteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the eighteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with nine LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the nineteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the twentieth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the twenty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. In the twenty-second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the twenty-third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the twenty-fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the twenty-fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the twenty-sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the twenty-seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the twenty-eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the twenty-ninth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.18 Å. In the thirtieth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the thirty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.21 Å. In the thirty-second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the thirty-third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the thirty-fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the thirty-fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the thirty-sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the thirty-seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the thirty-eighth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the thirty-ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that s

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19(S9I)3 by Materials Project

Bi19S27I3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.19 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.57 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.58 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.18 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.58 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.18 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.57 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.20 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.20 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.56 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.57 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.21 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.90–2.93 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.88–2.95 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–I bond lengths are 3.63 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.61 Å) and one longer (3.63 Å) Bi–I bond lengths. In the twenty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.61 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.60 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. Both Bi–I bond lengths are 3.63 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.62 Å) Bi–I bond lengths. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.97 Å. There are one shorter (3.60 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. There are one shorter (3.62 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirtieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.60 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.65 Å) Bi–I bond lengths. In the thirty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.98 Å. There are one shorter (3.62 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.99 Å. There are one shorter (3.61 Å) and one longer (3.65 Å) Bi–I bond lengths. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.98 Å. There are one shorter (3.61 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirty-eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Bi–I bond lengths. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with three SBi5 square pyramids, a cornercorner with one SBi4 tetrahedra, and an edgeedge with one SBi5 square pyramid. In the sixth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with four SBi4 tetrahedra, and an edgeedge with one SBi4 tetrahedra. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with three SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and an edgeedge with one SBi4 tetrahedra. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with three SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the nineteenth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twentieth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with four SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twenty-second S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with three SBi5 square pyramids. In the twenty-third S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with two SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with four SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twenty-seventh S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a c

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd19Ti20O60 by Materials Project

Nd19Ti20O60 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.75 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.70 Å. In the fifth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the sixth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.78 Å. In the seventh Nd site, Nd is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the eighth Nd site, Nd is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.76 Å. In the ninth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.74 Å. In the tenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.73 Å. In the eleventh Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.91 Å. In the twelfth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.72 Å. In the thirteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.72 Å. In the fourteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.75 Å. In the fifteenth Nd site, Nd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.21 Å. In the sixteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the seventeenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the eighteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.72 Å. In the nineteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.73 Å. There are twenty inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.04 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ti–O bond lengths. In the fourteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ti–O bond distances ranging from 2.01–2.06 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Nd and two Ti atoms. In the fourteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Nd and two Ti atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-fourth O site, O is bonded to two Nd and two Ti atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three Nd and two Ti atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-eighth O site, O is bonded to two Nd and two Ti atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fortieth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-first O site, O is bonded to two Nd and two Ti atoms to form distorted corner-sharing ONd2Ti2 trigonal pyramids. In the forty-second O site, O is bonded in a 3-coordinate geometry to two Nd and two Ti atoms. In the forty-third O site, O is bonded to two Nd and two Ti atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the forty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the forty-seventh O si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu12Co31Sn16 by Materials Project

Lu12Co31Sn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.35 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.23 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to six Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 3.00–3.51 Å. There are a spread of Lu–Sn bond distances ranging from 3.10–3.24 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 3.01–3.37 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.24 Å. In the fourth Lu site, Lu is bonded in a 11-coordinate geometry to five Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.09 Å. There are a spread of Lu–Sn bond distances ranging from 3.10–3.25 Å. In the fifth Lu site, Lu is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.52 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.24 Å. In the sixth Lu site, Lu is bonded in a 11-coordinate geometry to seven Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.98–3.52 Å. There are a spread of Lu–Sn bond distances ranging from 3.11–3.25 Å. In the seventh Lu site, Lu is bonded in a 11-coordinate geometry to seven Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.49 Å. There are a spread of Lu–Sn bond distances ranging from 3.11–3.26 Å. In the eighth Lu site, Lu is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.98–3.51 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.25 Å. There are twenty-three inequivalent Co sites. In the first Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with four SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.64 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.72 Å. In the second Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with four SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.63 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.71 Å. In the third Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with five SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.54 Å. There are one shorter (2.61 Å) and two longer (2.64 Å) Co–Sn bond lengths. In the fourth Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with three SnLu4Co8 cuboctahedra, corners with four CoLu2Co7Sn3 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.53 Å. There are one shorter (2.63 Å) and two longer (2.71 Å) Co–Sn bond lengths. In the fifth Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with five SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.63 Å. There are a spread of Co–Sn bond distances ranging from 2.60–2.64 Å. In the sixth Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with two SnLu4Co8 cuboctahedra, corners with four CoLu2Co7Sn3 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.65 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.66 Å. In the seventh Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with five SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.56 Å. There are one shorter (2.59 Å) and two longer (2.62 Å) Co–Sn bond lengths. In the eighth Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, corners with four CoLu2Co7Sn3 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.56 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) Co–Sn bond lengths. In the ninth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.61–2.78 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.46 Å. There are a spread of Co–Sn bond distances ranging from 2.61–2.77 Å. In the eleventh Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.50 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.76 Å. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.45 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.78 Å. In the thirteenth Co site, Co is bonded in a 12-coordinate geometry to two Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.76 Å. In the fourteenth Co site, Co is bonded in a 12-coordinate geometry to two Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.61–2.74 Å. In the fifteenth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.75 Å. In the sixteenth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.72 Å. In the seventeenth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are two shorter (2.65 Å) and one longer (2.68 Å) Co–Sn bond lengths. In the eighteenth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share a cornercorner with one SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. All Co–Sn bond lengths are 2.65 Å. In the nineteenth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are two shorter (2.66 Å) and one longer (2.78 Å) Co–Sn bond lengths. In the twentieth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are one shorter (2.69 Å) and two longer (2.77 Å) Co–Sn bond lengths. In the twenty-first Co site, Co is bonded in a 10-coordinate geometry to six Lu and four Sn atoms. There are three shorter (2.48 Å) and one longer (2.64 Å) Co–Sn bond lengths. In the twenty-second Co site, Co is bonded in a 10-coordinate geometry to six Lu and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.48–2.64 Å. In the twenty-third Co site, Co is bonded in a 10-coordinate geometry to six Lu and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.48–2.61 Å. There are twelve inequivalent Sn sites. In the first Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with six SnLu4Co8 cuboctahedra, and faces with eight CoLu2Co7Sn3 cuboctahedra. In the second Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with six SnLu4Co8 cuboctahedra, and faces with eight CoLu2Co7Sn3 cuboctahedra. In the third Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with four equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with eight CoCo9Sn3 cuboctahedra, and faces with eight SnLu4Co8 cuboctahedra. In the fourth Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with six CoCo9Sn3 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. In the fifth Sn site, Sn is bonded to four Lu and eight Co atoms to form SnLu4Co8 cuboctahedra that share corners with four SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with seven SnLu4Co8 cuboctahedra, and faces with eight CoLu2Co7Sn3 cuboctahedra. In the sixth Sn site, Sn is bonded in a 11-coordinate geometry to four Lu and seven Co atoms. In the seventh Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with four equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with six SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. In the eighth Sn site, Sn is bonded in a 11-coordinate geometry to four Lu and seven Co atoms. In the ninth Sn site, Sn is bonded in a 10-coordinate geometry to six Lu and four Co atoms. In the tenth Sn site, Sn is bonded in a 10-coordinate geometry to six Lu and four Co atoms. In the eleventh Sn site, Sn is bonded in a 10-coordinate geometry to six Lu and four Co atoms. In the twelfth Sn site, Sn is bonded in a 9-coordinate geometry to six Lu and three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19(S9Br)3 by Materials Project

Bi19S27Br3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.96 Å. There are one shorter (3.52 Å) and one longer (3.57 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.51 Å) and one longer (3.53 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.94 Å. Both Bi–Br bond lengths are 3.54 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–Br bond lengths are 3.54 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.96 Å. There are one shorter (3.52 Å) and one longer (3.57 Å) Bi–Br bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–Br bond lengths are 3.54 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.95 Å. There are one shorter (3.52 Å) and one longer (3.57 Å) Bi–Br bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.52 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.92 Å. There are one shorter (3.54 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the twelfth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.51 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the thirteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.52 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the fifteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.54 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the sixteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.92 Å. There are one shorter (3.54 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the seventeenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.51 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the eighteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.52 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.88–2.92 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.87–2.94 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.56 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.56 Å. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.55 Å. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the thirtieth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.48 Å. In the thirty-first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.15 Å. In the thirty-second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.55 Å. In the thirty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.55 Å. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.49 Å. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the thirty-seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.55 Å. In the thirty-eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.47 Å. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the twenty-second S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-ninth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the thirty-seventh S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with two SBi5 square pyramids, corners with four SBi4 tetrahedra, and edges with two SBi4 tetrahedra. In the thirty-eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-ninth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with two SBi5 square pyramids, corners with four SBi4 tetrahedra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2O4 by Materials Project

MgAl2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.95–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four MgO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 1.94–1.97 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. In the fifth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.93 Å) and one longer (1.96 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.93 Å) and one longer (1.96 Å) Mg–O bond length. In the seventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mg–O bond distances ranging from 1.92–1.97 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.06 Å. In the ninth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mg–O bond distances ranging from 1.91–1.97 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. In the eleventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mg–O bond distances ranging from 1.93–1.98 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.06 Å. There are twenty-eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five MgO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, edges with three MgO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, edges with two AlO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.05 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with three MgO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five MgO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.80–1.87 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the seventeenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Al–O bond distances ranging from 1.83–1.91 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the nineteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the twentieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the twenty-first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the twenty-second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the twenty-third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the twenty-fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the twenty-fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the twenty-sixth Al3+ site, Al3+ is bonded to six O2- atoms to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu39S20 by Materials Project

Cu39S20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-nine inequivalent Cu+1.03+ sites. In the first Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with six CuCu2S4 tetrahedra, edges with two CuCu2S4 tetrahedra, and a faceface with one CuS6 octahedra. The Cu–Cu bond length is 2.45 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. In the second Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.36 Å) Cu–S bond lengths. In the third Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two CuCuS4 tetrahedra, and edges with five CuCu2S4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.49 Å) and one longer (2.50 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.36–2.48 Å. In the fourth Cu+1.03+ site, Cu+1.03+ is bonded in a 6-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are two shorter (2.52 Å) and one longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.60–2.93 Å. In the fifth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with three CuCuS4 tetrahedra, and edges with five CuCuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–S bond distances ranging from 2.36–2.50 Å. In the sixth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two CuCuS4 tetrahedra, and edges with six CuCu2S4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–S bond distances ranging from 2.37–2.48 Å. In the seventh Cu+1.03+ site, Cu+1.03+ is bonded in a 6-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.64–2.89 Å. In the eighth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.40–3.07 Å. In the ninth Cu+1.03+ site, Cu+1.03+ is bonded in a 4-coordinate geometry to one Cu+1.03+ and four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.51 Å. In the tenth Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with five CuCuS4 tetrahedra, edges with two CuCu2S4 tetrahedra, and a faceface with one CuS6 octahedra. The Cu–Cu bond length is 2.45 Å. There are a spread of Cu–S bond distances ranging from 2.30–2.49 Å. In the eleventh Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–3.05 Å. In the twelfth Cu+1.03+ site, Cu+1.03+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.39–2.67 Å. In the thirteenth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share corners with two CuCu2S4 tetrahedra and edges with six CuCuS4 tetrahedra. There are one shorter (2.46 Å) and one longer (2.51 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.28–2.54 Å. In the fourteenth Cu+1.03+ site, Cu+1.03+ is bonded in a 4-coordinate geometry to one Cu+1.03+ and four S2- atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–S bond distances ranging from 2.29–2.55 Å. In the fifteenth Cu+1.03+ site, Cu+1.03+ is bonded in a 5-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are one shorter (2.45 Å) and one longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.61–2.97 Å. In the sixteenth Cu+1.03+ site, Cu+1.03+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.35–2.69 Å. In the seventeenth Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with five CuCuS4 tetrahedra, edges with three CuCuS4 tetrahedra, and a faceface with one CuS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.46 Å. In the eighteenth Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.36 Å) Cu–S bond lengths. In the nineteenth Cu+1.03+ site, Cu+1.03+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with five CuCu2S4 tetrahedra and faces with four CuCuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.62–2.85 Å. In the twentieth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.45–2.91 Å. In the twenty-first Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with six CuCuS4 tetrahedra, edges with two CuCu2S4 tetrahedra, and a faceface with one CuS6 octahedra. The Cu–Cu bond length is 2.44 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.47 Å. In the twenty-second Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form a mixture of distorted corner and edge-sharing CuCu2S4 tetrahedra. There are one shorter (2.44 Å) and one longer (2.52 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.29–2.54 Å. In the twenty-third Cu+1.03+ site, Cu+1.03+ is bonded in a 5-coordinate geometry to four Cu+1.03+ and six S2- atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–S bond distances ranging from 2.62–2.96 Å. In the twenty-fourth Cu+1.03+ site, Cu+1.03+ is bonded in a 10-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.66–2.83 Å. In the twenty-fifth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share corners with three CuCuS4 tetrahedra and edges with five CuCu2S4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.55 Å. In the twenty-sixth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share corners with two CuCu2S4 tetrahedra and edges with five CuCuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.55 Å. In the twenty-seventh Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–3.12 Å. In the twenty-eighth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to two Cu+1.03+ and five S2- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.43–2.99 Å. In the twenty-ninth Cu+1.03+ site, Cu+1.03+ is bonded in a 4-coordinate geometry to two Cu+1.03+ and four S2- atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–S bond distances ranging from 2.28–2.51 Å. In the thirtieth Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to one Cu+1.03+ and three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.37 Å. In the thirty-first Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four Cu+1.03+ and six S2- atoms. The Cu–Cu bond length is 2.48 Å. There are a spread of Cu–S bond distances ranging from 2.58–2.91 Å. In the thirty-second Cu+1.03+ site, Cu+1.03+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.70 Å. In the thirty-third Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with three CuCuS4 tetrahedra, and edges with five CuCu2S4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cu–S bond distances ranging from 2.37–2.50 Å. In the thirty-fourth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.37–3.01 Å. In the thirty-fifth Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with six CuCuS4 tetrahedra, and edges with three CuCuS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cu–S bond distances ranging from 2.30–2.53 Å. In the thirty-sixth Cu+1.03+ site, Cu+1.03+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.36–2.68 Å. In the thirty-seventh Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the thirty-eighth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.39–3.11 Å. In the thirty-ninth Cu+1.03+ site, Cu+1.03+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.39–3.07 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.03+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the third S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.03+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to seven Cu+1.03+ atoms. In the sixth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to ten Cu+1.03+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to six Cu+1.03+ atoms. In the ninth S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.03+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to six Cu+1.03+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to ten Cu+1.03+ atoms. In the twelfth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to seven Cu+1.03+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to six Cu+1.03+ atoms. In the fifteenth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to seven Cu+1.03+ atoms. In the seventeenth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the eighteenth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the nineteenth S2- site, S2- is bonded in a 10-coordinate geometry to ten Cu+1.03+ atoms. In the twentieth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba25(Bi5O18)3 by Materials Project

Ba25(Bi5O18)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.24 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.45 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.28 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.24 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.29 Å. In the sixth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 3.02–3.24 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.27 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.42 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. In the tenth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.09 Å. In the eleventh Ba site, Ba is bonded in a distorted pentagonal planar geometry to five O atoms. There are three shorter (2.52 Å) and two longer (2.67 Å) Ba–O bond lengths. In the twelfth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the thirteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.27 Å. In the fourteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.56 Å) and one longer (2.60 Å) Ba–O bond lengths. In the fifteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. In the sixteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.27 Å. In the seventeenth Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.61 Å) and two longer (2.87 Å) Ba–O bond lengths. In the eighteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.74 Å. In the nineteenth Ba site, Ba is bonded to five O atoms to form BaO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–O bond distances ranging from 2.44–2.59 Å. In the twentieth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.32 Å. In the twenty-first Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.85 Å. In the twenty-second Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.52–2.60 Å. In the twenty-third Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.80 Å. In the twenty-fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. In the twenty-fifth Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.48–2.67 Å. There are fifteen inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Bi–O bond distances ranging from 2.18–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–O bond distances ranging from 2.21–2.28 Å. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Bi–O bond distances ranging from 2.25–2.34 Å. In the fourth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. In the fifth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–O bond distances ranging from 2.17–2.21 Å. In the sixth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. In the seventh Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Bi–O bond distances ranging from 2.21–2.35 Å. In the eighth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.30 Å. In the ninth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Bi–O bond distances ranging from 2.13–2.35 Å. In the tenth Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.43 Å. In the eleventh Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.37 Å. In the twelfth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. In the thirteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.15 Å. In the fourteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.01–2.16 Å. In the fifteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BaO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Bi–O bond distances ranging from 2.14–2.20 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ba and one Bi atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ba and one Bi atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ba and one Bi atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ba and two Bi atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the eighth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the ninth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twelfth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the thirteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Bi atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventeenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Ba and two Bi atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to three Ba and two Bi atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-first O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to five Ba and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-fifth O site, O is bonded in a see-saw-like geometry to two Ba and two Bi atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to four Ba and one Bi atom. In the twenty-seventh O site, O is bonded in a 6-coordinate g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17Nb20O60 by Materials Project

Li17Nb20O60 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.34 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the eighth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the ninth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the tenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the eleventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the twelfth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fifteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the sixteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the seventeenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. There are twenty inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the fourth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the ninth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the tenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the fourteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the fifteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the sixteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the seventeenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the eighteenth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the nineteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.20 Å. In the twentieth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.17 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the third O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eleventh O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixteenth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the seventeenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the nineteenth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirtieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fortieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Al9Si27(N15O)3 by Materials Project

Y2Al9Si27(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.35–2.71 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.20–2.69 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.84 Å. The Al–O bond length is 1.92 Å. In the second Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.92 Å. In the third Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the fourth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.91 Å. The Al–O bond length is 1.86 Å. In the fifth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.92 Å. The Al–O bond length is 1.87 Å. In the sixth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.87 Å. The Al–O bond length is 2.02 Å. In the seventh Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.93 Å. In the eighth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.94 Å. In the ninth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.86 Å. There are twenty-seven inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.75 Å. The Si–O bond length is 1.75 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. The Si–O bond length is 1.71 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.81 Å. The Si–O bond length is 1.79 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.73 Å. The Si–O bond length is 1.82 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with four AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.75 Å. The Si–O bond length is 1.76 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.82 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.81 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.80 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.80 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.78 Å. In the thirteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.86 Å. In the eighteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.79 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.79 Å. In the twentieth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the twenty-third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the fifth N site, N is bonded in a 3-coordinate geometry to one Y and three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the seventh N site, N is bonded in a 4-coordinate geometry to one Y, two Al, and one Si atom. In the eighth N site, N is bonded in a distorted trigonal planar geometry to one Y, one Al, and two Si atoms. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eleventh N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighteenth N site, N is bonded to one Y and three Si atoms to form distorted corner-sharing NYSi3 trigonal pyramids. In the nineteenth N site, N is bonded in a 4-coordinate geometry to one Y, one Al, and two Si atoms. In the twentieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the twenty-sixth N site, N is bonded in a 3-coordinate geometry to one Y, one Al, and two Si atoms. In the twenty-seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-first N site, N is bonded to one Y, two Al, and one Si atom to form corner-sharing NYAl2Si tetrahedra. In the thirty-second N site, N is bonded to one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20Co21O40 by Materials Project

Li20Co21O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.19 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.51 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.88–2.60 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the thirteenth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.86–2.60 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the seventeenth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.88–2.57 Å. In the eighteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the nineteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the twentieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.16 Å. There are twenty-one inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There is four shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the seventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the eighth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 2.06–2.10 Å. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the twelfth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the thirteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the fourteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the fifteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. In the sixteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the seventeenth Co site, Co is bonded to four O atoms to form distorted corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the eighteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.92–1.96 Å. In the nineteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahed

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ti24O54 by Materials Project

Na13Ti24O54 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.83 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.50 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.77 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.86 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.49 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.88 Å. In the twelfth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.82 Å. In the thirteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. There are twenty-four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.25 Å. In the second Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the third Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the fourth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the fifth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the sixth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the eighth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the ninth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the tenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ti–O bond distances ranging from 1.85–2.27 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the second O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the third O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the fourth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with three ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the fifth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with four ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the sixth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 trigonal pyramids, and edges with three ONaTi3 trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and three Ti atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na and three Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Na and three Ti atoms. In the thirteenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 trigonal bipyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ti atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the seventeenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 trigonal pyramid, edges with two ONa2Ti3 square pyramids, and edges with two ONaTi3 trigonal pyramids. In the eighteenth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to one Na and two Ti atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Na and two Ti atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to four Na and two Ti atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the twenty-fifth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 trigonal bipyramids that share a cornercorner with one ONaTi3 trigonal pyramid, edges with four ONa2Ti3 trigonal bipyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the twenty-sixth O site, O is bonded to two Na and three Ti atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ti24O54 by Materials Project

Na13Ti24O54 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.61 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.49 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.88 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.85 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.80 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.82 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.50 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.85 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.74 Å. There are twenty-four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the second Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the third Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fourth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the fifth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the sixth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the eighth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the ninth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the tenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ti–O bond distances ranging from 1.86–2.25 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na and three Ti atoms. In the second O site, O is bonded in a 4-coordinate geometry to two Na and three Ti atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and three Ti atoms. In the fourth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, edges with three ONa2Ti3 square pyramids, and an edgeedge with one ONa2Ti3 trigonal bipyramid. In the fifth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and an edgeedge with one ONaTi3 trigonal pyramid. In the sixth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with three ONaTi3 trigonal pyramids, edges with four ONa2Ti3 square pyramids, and edges with three ONaTi3 trigonal pyramids. In the seventh O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the eighth O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Na and two Ti atoms. In the tenth O site, O is bonded to two Na and three Ti atoms to form ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 trigonal pyramids, edges with three ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the eleventh O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share corners with three ONa2Ti3 square pyramids, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with three ONaTi3 trigonal pyramids. In the twelfth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share corners with four ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with three ONaTi3 trigonal pyramids. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the sixteenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with four ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the seventeenth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share corners with two ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with four ONaTi3 trigonal pyramids. In the eighteenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with five ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to two Na and two Ti atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twenty-second O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 trigonal bipyramids that share edges with four ONa2Ti3 trigonal bipyramids and an edgeedge with one ONaTi3 trigon

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9LiFe10(SiO3)20 by Materials Project

Na9LiFe10(SiO3)20 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.91 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.28–2.50 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are seventeen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the tenth O site, O is bonded to one Li, two Fe, and one Si atom to form distorted edge-sharing OLiFe2Si tetrahedra. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Na, one Li, and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-fifth O site, O is bonded to one Li, two Fe, and one Si atom to form distorted edge-sharing OLiFe2Si tetrahedra. The O–Si bond length is 1.65 Å. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the thirty-first O site, O is bonded in a 2-coordinate geometry to two Na

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13V24O52 by Materials Project

Li13V24O52 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two LiO5 square pyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the second Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the third Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the fourth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the fifth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.06 Å. In the sixth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share a cornercorner with one VO6 octahedra, corners with two LiO5 square pyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the seventh Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share a cornercorner with one VO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the eighth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with three LiO5 square pyramids, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.14 Å. In the ninth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two LiO5 square pyramids and edges with five VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the tenth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two LiO5 square pyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the eleventh Li site, Li is bonded to five O atoms to form a mixture of edge and corner-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the twelfth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with three LiO5 square pyramids, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the thirteenth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two LiO5 square pyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. There are twenty-four inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra, a cornercorner with one LiO5 square pyramid, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. In the third V site, V is bonded to six O atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. In the fourth V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of V–O bond distances ranging from 1.87–2.15 Å. In the fifth V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of V–O bond distances ranging from 1.91–2.08 Å. In the sixth V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.23 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.36 Å. In the tenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.37 Å. In the eleventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.36 Å. In the twelfth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.27 Å. In the thirteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.35 Å. In the fourteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.34 Å. In the fifteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.35 Å. In the sixteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.36 Å. In the seventeenth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra, a cornercorner with one LiO5 square pyramid, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of V–O bond distances ranging from 1.73–2.14 Å. In the eighteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.21 Å. In the nineteenth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of V–O bond distances ranging from 1.92–2.08 Å. In the twentieth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with three VO6 octahedra, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of V–O bond distances ranging from 1.90–2.10 Å. In the twenty-first V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of V–O bond distances ranging from 1.97–2.05 Å. In the twenty-second V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of V–O bond distances ranging from 1.89–2.10 Å. In the twenty-third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.21 Å. In the twenty-fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.22 Å. There are fifty-two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two V atoms. In the second O site, O is bonded to two Li and three V atoms to form corner-sharing OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li and three V atoms. In the fourth O site, O is bonded in a square co-planar geometry to one Li and three V atoms. In the fifth O site, O is bonded to two Li and three V atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi3V3 octahedra, corners with three OLiV4 trigonal bipyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven OLiV4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. In the sixth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2V3 square pyramid, corners with three OLi2V3 trigonal bipyramids, edges with two OLi2V3 square pyramids, and edges with six OLiV4 trigonal bipyramids. In the seventh O site, O is bonded in a linear geometry to two V atoms. In the eighth O site, O is bonded in a T-shaped geometry to one Li and two V atoms. In the ninth O site, O is bonded in a linear geometry to two V atoms. In the tenth O site, O is bonded in a linear geometry to two V atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to two Li and two V atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two V atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two V atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two V atoms. In the fifteenth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share corners with four OLiV4 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and edges with four OLiV4 trigonal bipyramids. In the sixteenth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2V3 square pyramid, corners with three OLiV4 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and edges with four OLiV4 trigonal bipyramids. In the seventeenth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share a cornercorner with one OLi3V3 octahedra, corners with three OLiV4 trigonal bipyramids, edges with two OLi2V3 square pyramids, and edges with six OLiV4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. In the eighteenth O site, O is bonded to two Li and three V atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi2V3 square pyramid, corners with three OLi2V3 trigonal bipyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven OLiV4 trigonal bipyramids. In the nineteenth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share corners with two OLi2V3 square pyramids, corners with two OLi2V3 trigonal bipyramids, and edges with eight OLiV4 trigonal bipyramids. In the twentieth O site, O is bonded to two Li and three V atoms to form OLi2V3 square pyramids that share corners with two OLi2V3 square pyramids, corners with two OLi2V3 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, and edges with seven OLiV4 trigonal bipyramids. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to one Li and three V atoms. In the twenty-second O site, O is bonded in a T-shaped geometry to one Li and two V atoms. In the twent

36 MATERIALS SCIENCE↗