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DOE OSTI2020

Materials Data on Li3Mn2(P2O7)2 by Materials Project

Li3Mn2(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, 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 1.91–1.96 Å. In the third 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 1.94–2.53 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.83–1.97 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.25 Å. In the sixth 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 1.97–2.30 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.27 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the ninth 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 1.98–2.46 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.84–2.01 Å. In the eleventh 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 1.86–2.32 Å. In the twelfth 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 1.95–2.30 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form 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 1.95–2.18 Å. In the second Mn+2.50+ site, Mn+2.50+ 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, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.21 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.26 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.33 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.25 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.74 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.29 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, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.51–1.59 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, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.49–1.64 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 57°. 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 29–55°. 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 33–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 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 a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. 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, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.49–1.60 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, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.51–1.63 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, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.60 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 55°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 32–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 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 35–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 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 a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. 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, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.49–1.61 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 bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a

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 to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four 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 1.96–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, 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 1.91–2.01 Å. In the third 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 1.96–2.46 Å. In the fourth 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 1.95–2.45 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 MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four 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 1.96–2.10 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 1.95–2.35 Å. In the eighth 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 1.85–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the tenth 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, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.41 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, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.40 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 MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.00 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 1.85–2.33 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 1.94–2.36 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 MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.27 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 LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.30 Å. In the third 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 LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.30 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, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.35 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, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.28 Å. In the seventh 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, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.29 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, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.35 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, corners with two MnO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.62 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, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.62 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, corners with two LiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.52–1.62 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, corners with two MnO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.52–1.63 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 51°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.63 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, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.51–1.62 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, a cornercorner with one LiO5 trigonal bipyramid, corners with two MnO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. 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, corners with two LiO4 tetrahedra, 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 1.51–1.62 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 35–47°. 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 35–47°. 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 52°. 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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V3P8O29 by Materials Project

Li7V3P8O29 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 distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Li–O bond distances ranging from 1.87–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Li–O bond distances ranging from 1.88–2.29 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.21 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 1.93–2.06 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–72°. There are a spread of Li–O bond distances ranging from 1.86–2.31 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.16 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.27–2.50 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.31 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.00 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.00 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.95–2.08 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.04 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.02 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 LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 V+3.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigona

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17Nb18O54 by Materials Project

Li17Nb18O54 is Ilmenite-like structured and 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 2.09–2.29 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 2.10–2.29 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 2.07–2.31 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 2.09–2.28 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 2.09–2.29 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 2.10–2.30 Å. In the seventh Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 2.09–2.29 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 2.09–2.29 Å. In the ninth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 2.10–2.28 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 2.06–2.29 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 2.09–2.29 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 2.10–2.30 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 2.10–2.31 Å. In the fourteenth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 2.10–2.29 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 2.10–2.29 Å. In the sixteenth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three NbO6 octahedra, corners with four LiO6 pentagonal pyramids, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Li–O bond distances ranging from 2.10–2.29 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 2.06–2.29 Å. There are eighteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted 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 second Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and edges with two LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.91–2.15 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 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the fifth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and corners with two LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, edges with two LiO6 pentagonal pyramids, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and corners with two LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and edges with two LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the ninth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and edges with two LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. 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 NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, an edgeedge with one LiO6 pentagonal pyramid, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, corners with two LiO6 pentagonal pyramids, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.18 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and corners with two LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.18 Å. In the fourteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and edges with two LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the fifteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the sixteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the seventeenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, corners with two LiO6 pentagonal pyramids, an edgeedge with one LiO6 pentagonal pyramid, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the eighteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar 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 distorted see-saw-like geometry to two Li and two Nb atoms. In the fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fifth O site, O is bonded in a T-shaped 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 distorted see-saw-like geometry to two 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 distorted see-saw-like geometry to two Li and two Nb atoms. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the sixteenth O site, O is bonded in a distorted see-saw-like geometry to two 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 distorted see-saw-like geometry to two 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 an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Sc4O12 by Materials Project

Sc4Zr3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.70 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.65 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.67 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.58 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.68 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.70 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.58 Å. In the tenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.63 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.67 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.65 Å. In the thirteenth Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the fourteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.64 Å. In the fifteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.71 Å. In the sixteenth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the seventeenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.66 Å. In the eighteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.71 Å. In the nineteenth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the twentieth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. There are fifteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.44 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Zr–O bond distances ranging from 2.08–2.39 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.53 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Zr–O bond distances ranging from 2.08–2.40 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.42 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. In the eighth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.06–2.40 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.42 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.45 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.45 Å. In the twelfth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.41 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.53 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with ten OZrSc3 tetrahedra and edges with three OZr3Sc tetrahedra. In the fourth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with seven OZr2Sc2 tetrahedra and edges with three OZrSc3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with three OZr3Sc tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr3Sc tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with seven OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eight OZrSc3 tetrahedra and edges with four OZr2Sc2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr3Sc tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form distorted OZr3Sc tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with four OZr3Sc tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with nine OZrSc3 tetrahedra and edges with four OZr2Sc2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the twentieth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eight OZr3Sc tetrahedra and edges with two OZrSc3 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr3Sc tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Zr4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form distorted OZr3Sc tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with four OZrSc3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eleven OZrSc3 tetrahedra and edges with four OZr3Sc tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with nine OZr3Sc tetrahedra and edges with four OZr2Sc2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with four OZrSc3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eight OZrSc3 tetrahedra and edges with four OZr3Sc tetrahedra. In the thirtieth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the thirty-first O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with four OZr2Sc2 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Zr4+ atom. In the thirty-third O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form distorted OZr3Sc tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with four OZrSc3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eleven OZr2Sc2 tetrahedra and edges with four OZrSc3 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with seven OZr2Sc2 tetrahedra and edges with four OZr3Sc tetrahedra. In the thirty-sixth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl3(Si5N8)3 by Materials Project

YAl3(Si5N8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Y–N bond distances ranging from 2.30–2.66 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Y–N bond distances ranging from 2.33–2.70 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.90 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.90 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.94 Å. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.86 Å. In the fifth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.90 Å. In the sixth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. There are thirty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- 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 1.70–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.80 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- 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 1.72–1.78 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- 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 1.68–1.79 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- 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 1.69–1.78 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- 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 1.71–1.78 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- 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 1.68–1.79 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- 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 1.69–1.82 Å. In the tenth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the eleventh Si4+ site, Si4+ is bonded to four N3- 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 1.75–1.78 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- 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 1.75–1.80 Å. In the thirteenth Si4+ site, Si4+ is bonded to four N3- 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 1.71–1.78 Å. In the fourteenth Si4+ site, Si4+ is bonded to four N3- 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 1.70–1.79 Å. In the fifteenth Si4+ site, Si4+ is bonded to four N3- 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 1.70–1.81 Å. In the sixteenth Si4+ site, Si4+ is bonded to four N3- 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 seventeenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.77 Å) Si–N bond length. In the eighteenth Si4+ site, Si4+ is bonded to four N3- 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 1.71–1.77 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- 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 1.69–1.78 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- 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 1.74–1.82 Å. In the twenty-first Si4+ site, Si4+ is bonded to four N3- 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 1.73–1.78 Å. In the twenty-second Si4+ site, Si4+ is bonded to four N3- 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 1.73–1.78 Å. In the twenty-third Si4+ site, Si4+ is bonded to four N3- 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 1.71–1.83 Å. In the twenty-fourth Si4+ site, Si4+ is bonded to four N3- 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 1.72–1.83 Å. In the twenty-fifth Si4+ site, Si4+ is bonded to four N3- 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 1.72–1.80 Å. In the twenty-sixth Si4+ site, Si4+ is bonded to four N3- 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 1.71–1.78 Å. In the twenty-seventh Si4+ site, Si4+ is bonded to four N3- 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 1.70–1.80 Å. In the twenty-eighth Si4+ site, Si4+ is bonded to four N3- 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 1.70–1.80 Å. In the twenty-ninth Si4+ site, Si4+ is bonded to four N3- 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 1.70–1.83 Å. In the thirtieth Si4+ site, Si4+ is bonded to four N3- 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 1.75–1.77 Å. There are forty-eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and three Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eleventh N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifteenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the sixteenth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the seventeenth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Al3+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Al3+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twentieth N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-first N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-third N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-fifth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-seventh N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-ninth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the thirtieth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the thirty-first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the thirty-second N3- site, N3- is bonded to one Y3+, one Al3+, and two Si4+ atoms to form distorted NYAlSi2 trigonal pyramids that share a cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(Bi9O14)2 by Materials Project

CdCd(Bi9O14)4 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one cadmium molecule and one Cd(Bi9O14)4 framework. In the Cd(Bi9O14)4 framework, Cd2+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.68 Å) and one longer (2.75 Å) Cd–O bond lengths. There are thirty-six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.89 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.72 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.73 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.93 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.03 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.85 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.85 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.68 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.85 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.01 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.40 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.48 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.83 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.69 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.92 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.40 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.71 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.71 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.51 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.45 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.46 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.50 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.34 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.96 Å. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.58 Å. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.74 Å. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.67 Å. In the thirtieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.86 Å. In the thirty-first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.96 Å. In the thirty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.78 Å. In the thirty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.98 Å. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.91 Å. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.74 Å. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Bi–O bond lengths are 2.12 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Bi3+ and two O2- atoms. There are one shorter (1.51 Å) and one longer (2.55 Å) O–O bond lengths. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one O2- atom. The O–O bond length is 1.48 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one O2- atom. The O–O bond length is 1.48 Å. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to one Cd2+ and three Bi3+ atoms to form distorted corner-sharing OCdBi3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the forty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two Bi3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fiftieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. The O–O bond length is 1.49 Å. In the fifty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fifty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Bi3+ and one O2- atom. In the fifty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa6Zn4(GaO3)7 by Materials Project

KBa6Zn4(GaO3)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.87–2.97 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 2.89–2.97 Å. There are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.64–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.87 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. There are a spread of Ba–O bond distances ranging from 2.64–2.82 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.86 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.85 Å. In the eighth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with eight GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.65–2.79 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.83 Å. In the tenth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–76°. There are a spread of Ba–O bond distances ranging from 2.62–2.83 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.83 Å. In the twelfth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–74°. There are a spread of Ba–O bond distances ranging from 2.69–2.79 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–84°. There are a spread of Zn–O bond distances ranging from 1.96–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.97–2.10 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with five GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Zn–O bond distances ranging from 1.96–2.08 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–81°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with five GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.96–2.06 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Zn–O bond distances ranging from 1.97–2.09 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Zn–O bond distances ranging from 1.98–2.06 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with five GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. There are fourteen inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is three shorter (1.86 Å) and one longer (1.95 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six BaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–70°. There are a spread of Ga–O bond distances ranging from 1.86–1.93 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–81°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–81°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two GaO4 tetrahedra, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–82°. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two GaO4 tetrahedra, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–79°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with two GaO4 tetrahedra, corners with three ZnO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six BaO6 octahedra and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Ga3+ atom to form distorted OBa2ZnGa tetrahedra that share corners with five OBa3Ga tetrahedra and a cornercorner with one OKBa3Ga trigonal bipyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, two Ba2+, and two Zn2+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Ga3+ atom to form distorted OBa2ZnGa tetrahedra that share corners with six OBa3Ga tetrahedra and a cornercorner with one OKBa3Ga trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Ga3+ atom. In the seventh O2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg7N5 by Materials Project

LiMg7N5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.18 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with six MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.10–2.38 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.07–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.04–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two N3- atoms. There are one shorter (1.96 Å) and one longer (2.04 Å) Li–N bond lengths. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.12–2.29 Å. There are forty-two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with three MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.28 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with seven MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.08–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with seven MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with six MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.09–2.24 Å. In the seventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.12–2.26 Å. In the eighth Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.05–2.08 Å. In the ninth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with three MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.06–2.22 Å. In the tenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.09–2.23 Å. In the eleventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.18 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.00–2.17 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.14–2.19 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.25 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.05–2.27 Å. In the seventeenth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.07–2.09 Å. In the eighteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.15–2.18 Å. In the nineteenth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.01–2.14 Å. In the twentieth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.05–2.25 Å. In the twenty-first Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.06 Å) and two longer (2.12 Å) Mg–N bond lengths. In the twenty-second Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.21 Å. In the twenty-third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with three MgN4 trigonal pyramids, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the twenty-fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.26 Å. In the twenty-fifth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with seven MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.20 Å. In the twenty-sixth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share a cornercorner with one MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.11–2.22 Å. In the twenty-seventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.11–2.24 Å. In the twenty-eighth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with six MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.20 Å. In the twenty-ninth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with two MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, and edges with three MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.11–2.23 Å. In the thirtieth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, and edges with two MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.08–2.30 Å. In the thirty-first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with three MgN4 trigonal pyramids, and edges with three MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.06–2.28 Å. In the thirty-second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted Mg

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Sc4O12 by Materials Project

Hf3Sc4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.55 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.57 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.55 Å. In the fifth Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.60 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.59 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.59 Å. In the tenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.59 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.22 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.55 Å. In the thirteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.65 Å. In the fourteenth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one HfO7 pentagonal bipyramid and an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. In the fifteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.59 Å. In the sixteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.63 Å. In the seventeenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.64 Å. In the eighteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.58 Å. In the nineteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.67 Å. In the twentieth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.55 Å. There are fifteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.03–2.12 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.40 Å. In the third Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.03–2.13 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.41 Å. In the fifth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.47 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.39 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.51 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.42 Å. In the ninth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.46 Å. In the tenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.53 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.48 Å. In the twelfth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.54 Å. In the thirteenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.47 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Hf–O bond distances ranging from 2.06–2.33 Å. In the fifteenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.50 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with eight OHfSc3 tetrahedra and edges with three OHf3Sc tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHfSc3 tetrahedra and edges with three OHf3Sc tetrahedra. In the fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with eight OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHfSc3 tetrahedra and edges with three OHf3Sc tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHf3Sc tetrahedra and edges with four OHfSc3 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Hf4+ atoms. In the twelfth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the fourteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHf2Sc2 tetrahedra and edges with four OHfSc3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the seventeenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with nine OHf3Sc tetrahedra and edges with three OHfSc3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Hf4+ atoms. In the nineteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the twenty-first O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the twenty-second O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with eight OHf3Sc tetrahedra and edges with three OHfSc3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the twenty-sixth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with nine OHf3Sc tetrahedra and edges with three OHfSc3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with six OSc4 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the thirtieth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the thirty-second O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the thirty-third O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with eight OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OSc4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-eighth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirty-ninth O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form distorted OHf3Sc tetrahedra that share corners with eight OHf2Sc2 tetrahedra and edges with four OHfSc3 tetrahedra. In the fortieth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OHfSc3 tetrahedra. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the forty-second O2- site, O2- is bonded to two Sc3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPO4 by Materials Project

AlPO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.86 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.91 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.89 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form distorted corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.94 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.93 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.67–1.89 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.67–1.87 Å. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.89 Å. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.94 Å. In the seventeenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.87 Å. In the eighteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.83 Å. There are eighteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.45 Å) and three longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.36 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.68 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the ninth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.79 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.73 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the seventeenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.76 Å. In the eighteenth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.88 Å. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one Al3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe35O36 by Materials Project

Fe35O36 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-five inequivalent Fe+2.06+ sites. In the first Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.11–2.33 Å. In the second Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 2.13–2.32 Å. In the third Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Fe–O bond distances ranging from 2.13–2.27 Å. In the fourth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Fe–O bond distances ranging from 2.12–2.24 Å. In the fifth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 2.11–2.31 Å. In the sixth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Fe–O bond distances ranging from 2.10–2.24 Å. In the seventh Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.09–2.30 Å. In the eighth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–O bond distances ranging from 2.03–2.20 Å. In the ninth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Fe–O bond distances ranging from 2.12–2.22 Å. In the tenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Fe–O bond distances ranging from 2.08–2.33 Å. In the eleventh Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–O bond distances ranging from 2.12–2.27 Å. In the twelfth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Fe–O bond distances ranging from 2.12–2.25 Å. In the thirteenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.07–2.26 Å. In the fourteenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the fifteenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Fe–O bond distances ranging from 2.14–2.20 Å. In the sixteenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Fe–O bond distances ranging from 2.07–2.30 Å. In the seventeenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Fe–O bond distances ranging from 2.07–2.31 Å. In the eighteenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the nineteenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Fe–O bond distances ranging from 2.10–2.31 Å. In the twentieth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the twenty-first Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Fe–O bond distances ranging from 2.03–2.13 Å. In the twenty-second Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the twenty-third Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 2.12–2.32 Å. In the twenty-fourth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 2.07–2.24 Å. In the twenty-fifth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Fe–O bond distances ranging from 2.10–2.32 Å. In the twenty-sixth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.13–2.22 Å. In the twenty-seventh Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Fe–O bond distances ranging from 2.10–2.37 Å. In the twenty-eighth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–O bond distances ranging from 2.13–2.24 Å. In the twenty-ninth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–O bond distances ranging from 2.15–2.27 Å. In the thirtieth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–O bond distances ranging from 2.12–2.24 Å. In the thirty-first Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the thirty-second Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Fe–O bond distances ranging from 2.12–2.29 Å. In the thirty-third Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.15–2.24 Å. In the thirty-fourth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Fe–O bond distances ranging from 2.08–2.32 Å. In the thirty-fifth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 2.09–2.33 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with nine OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. In the second O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. In the third O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with nine OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the fourth O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two OFe5 square pyramids, edges with ten OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to five Fe+2.06+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with four OFe5 square pyramids, and edges with eight OFe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the seventh O2- site, O2- is bonded to five Fe+2.06+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with four OFe5 square pyramids, and edges with eight OFe6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eighth O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 2–4°. In the ninth O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two OFe5 square pyramids, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na5Al7Si5O24 by Materials Project

K2Na5Al7Si5O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.46–2.80 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.48 Å) and one longer (2.93 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.39–2.71 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.39–2.62 Å. There are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.94 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.50 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.44 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.45 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.37 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.35 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–2.95 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.35 Å. There are fourteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.86 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.84 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Na1+, and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and two Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Fe15Cu39(Ge3S32)2 by Materials Project

Fe15Cu39Zn3(Ge3S32)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Fe sites. In the first Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.27 Å. In the second Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.25 Å) Fe–S bond lengths. In the third Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra and corners with ten CuS4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.25 Å) Fe–S bond lengths. In the fourth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.24 Å. In the fifth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.24 Å. In the sixth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four CuS4 tetrahedra, edges with two FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.26 Å. In the seventh Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra and corners with ten CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.27 Å. In the eighth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.27 Å. In the ninth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.25 Å. In the tenth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four CuS4 tetrahedra, edges with two FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.26 Å. In the eleventh Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.23 Å. In the twelfth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four CuS4 tetrahedra, edges with two FeS4 tetrahedra, and edges with four CuS4 tetrahedra. All Fe–S bond lengths are 2.23 Å. In the thirteenth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.23 Å) Fe–S bond lengths. In the fourteenth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.24 Å. In the fifteenth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.21–2.24 Å. There are thirty-nine inequivalent Cu sites. In the first Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with two GeS4 tetrahedra, corners with seven CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.32 Å. In the second Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.34 Å. In the third Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two GeS4 tetrahedra, corners with three FeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.31 Å. In the fourth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.30 Å) Cu–S bond lengths. In the fifth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.36 Å. In the sixth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, corners with three FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.22–2.33 Å. In the seventh Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with two ZnS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the eighth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.30 Å. In the ninth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.31 Å. In the tenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with two ZnS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the eleventh Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two FeS4 tetrahedra, corners with two GeS4 tetrahedra, corners with seven CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.33 Å. In the twelfth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.29 Å. In the thirteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.31 Å. In the fourteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, corners with three FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.22–2.33 Å. In the fifteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two GeS4 tetrahedra, corners with three FeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.30 Å. In the sixteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.29 Å. In the seventeenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.38 Å. In the eighteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with two GeS4 tetrahedra, corners with seven CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.31 Å. In the nineteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.36 Å. In the twentieth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with three GeS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.32 Å. In the twenty-first Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with two GeS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.28 Å) Cu–S bond lengths. In the twenty-second Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with seven CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.34 Å. In the twenty-third Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.28 Å) Cu–S bond lengths. In the twenty-fourth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.34 Å. In the twenty-fifth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.35 Å. In the twenty-sixth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.36 Å. In the twenty-seventh Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. In the twenty-eighth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20Fe3Co7(MoO6)10 by Materials Project

Sr20Fe3Co7(MoO6)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.10 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.08 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.07 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.06 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.10 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.07 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the eleventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.11 Å. In the twelfth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the thirteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the fourteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.05 Å. In the fifteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.08 Å. In the sixteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.13 Å. In the seventeenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.09 Å. In the eighteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.09 Å. In the nineteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.08 Å. In the twentieth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.07 Å. There are ten inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. In the second Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with three FeO6 octahedra, corners with three CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mo–O bond distances ranging from 1.92–2.07 Å. In the third Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mo–O bond distances ranging from 1.92–1.99 Å. In the fourth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. In the fifth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the sixth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.92–1.98 Å. In the seventh Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.95–2.06 Å. In the eighth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.92–1.98 Å. In the ninth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the tenth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Co–O bond distances ranging from 2.02–2.11 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Co–O bond distances ranging from 2.07–2.11 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi2Sb(PO4)2 by Materials Project

KLi2Sb(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six SbO6 octahedra, edges with two KO12 cuboctahedra, and edges with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of K–O bond distances ranging from 2.98–3.29 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six SbO6 octahedra, edges with three KO12 cuboctahedra, and edges with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of K–O bond distances ranging from 2.94–3.30 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.35 Å. In the fourth 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 2.87–3.22 Å. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six SbO6 octahedra, edges with three KO12 cuboctahedra, and edges with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of K–O bond distances ranging from 2.95–3.27 Å. In the sixth 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 2.84–3.24 Å. There are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.10 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.14 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.19 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.10 Å. In the seventh Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.13 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.98 Å) Li–O bond length. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.13 Å. In the tenth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.07 Å. In the eleventh Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.12 Å. In the twelfth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.05 Å. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with three KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.15–2.54 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.29–2.37 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with three KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.20–2.53 Å. In the fourth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.24–2.39 Å. In the fifth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with five KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.30–2.35 Å. In the sixth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.14–2.54 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with three KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, one Sb3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, one Sb3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi24Br10O31 by Materials Project

Bi24O31Br10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.15 Å. There are a spread of Bi–Br bond distances ranging from 3.47–3.51 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.17 Å. There are a spread of Bi–Br bond distances ranging from 3.45–3.66 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.43 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.10 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.49–3.53 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.18–2.41 Å. The Bi–Br bond length is 3.59 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.80 Å. There are one shorter (3.33 Å) and one longer (3.58 Å) Bi–Br bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.89 Å. There are one shorter (3.33 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. There are a spread of Bi–Br bond distances ranging from 3.48–3.68 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.41 Å. There are a spread of Bi–Br bond distances ranging from 3.52–3.65 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.30–3.41 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.37–3.48 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. There are one shorter (3.39 Å) and one longer (3.40 Å) Bi–Br bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. There are a spread of Bi–Br bond distances ranging from 3.39–3.64 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.37 Å. There are a spread of Bi–Br bond distances ranging from 3.51–3.62 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.39 Å. There are a spread of Bi–Br bond distances ranging from 3.43–3.59 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.73 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.20–2.81 Å. The Bi–Br bond length is 3.55 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.16–2.49 Å. The Bi–Br bond length is 3.68 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.34 Å. There are a spread of Bi–Br bond distances ranging from 3.42–3.55 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–3.08 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.64 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.07–3.38 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and four Br1- atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.17–3.56 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.65 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ and one Br1- atom. The O–Br bond length is 3.61 Å. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.41 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.52 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Bi3+ and one Br1- atom to form a mixture of distorted edge and corner-sharing OBi4Br tetrahedra. The O–Br bond length is 3.68 Å. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.58 Å. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to six Bi3+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to six Bi3+ and one O2- atom. In the third Br1- site, Br1- is bonded in a 8-coordinate geometry to five Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Bi3+ and three O2- atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the sixth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the seventh Br1- site, Br1- is bonded in a 8-coordinate geometry to three Bi3+ atoms. In the eighth Br1- site, Br1- is bonded in a 9-coordinate geometry to eight Bi3+ and one O2- atom. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V2Si(PO6)2 by Materials Project

Li4V2Si(PO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.74 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five PO4 tetrahedra, and faces with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.81 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five PO4 tetrahedra, and faces with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.36 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.76 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.71 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.79 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.72 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.78 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.74 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.75 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.78 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three SiO4 tetrahedra, corners with three PO4 tetrahedra, and faces with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.75 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three SiO4 tetrahedra, corners with three PO4 tetrahedra, and faces with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.75 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five PO4 tetrahedra, and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.09 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three SiO4 tetrahedra, corners with three PO4 tetrahedra, and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.10 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five PO4 tetrahedra, and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.09 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two SiO4 tetrahedra, corners with four PO4 tetrahedra, and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.09 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three SiO4 tetrahedra, corners with three PO4 tetrahedra, and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.11 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two SiO4 tetrahedra, corners with four PO4 tetrahedra, and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.08 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two SiO4 tetrahedra, corners with four PO4 tetrahedra, and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.10 Å. In the eighth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two SiO4 tetrahedra, corners with four PO4 tetrahedra, and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.10 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded to three Li1+, one V3+, and one Si4+ atom to form distorted corner-sharing OLi3VSi trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry

36 MATERIALS SCIENCE↗