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DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.77 Å. In the second 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 2.01–2.57 Å. In the third 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 1.96–2.01 Å. In the fourth 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 1.98–2.00 Å. In the fifth 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 1.97–2.54 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 1.96–2.76 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 1.96–2.77 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.53 Å. In the ninth 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 1.92–2.00 Å. In the tenth 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 1.95–1.98 Å. In the eleventh 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 1.98–2.52 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 1.96–2.74 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.95–2.19 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.23 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.32 Å. In the second Mn2+ site, Mn2+ 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 1.90–2.20 Å. In the third Mn2+ site, Mn2+ 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 1.88–2.18 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.35 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 two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. 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 a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–47°. 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 a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–46°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. 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 two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to one Mn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Mn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fortieth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the forty-first O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP trigonal pyramids. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(P2O7)4 by Materials Project

Li3Mn4(P2O7)4 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 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 1.83–1.95 Å. In the second 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 is one shorter (1.84 Å) and three longer (1.94 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–1.95 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 1.83–1.96 Å. In the fifth 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 1.81–2.62 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.57 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.35 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.32 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.48 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.30 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, 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 1.94–2.22 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.54 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 LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.49–1.61 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 30°. There are a spread of P–O bond distances ranging from 1.49–1.61 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 54°. There are a spread of P–O bond distances ranging from 1.51–1.59 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 LiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of P–O bond distances ranging from 1.51–1.63 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 25–47°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and 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 1.51–1.60 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 63°. There are a spread of P–O bond distances ranging from 1.51–1.60 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, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 33°. There are a spread of P–O bond distances ranging from 1.49–1.61 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 60°. There are a spread of P–O bond distances ranging from 1.52–1.59 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 53°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the twelfth 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 an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 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 27–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 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 LiO5 square pyramid, 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 53°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.49–1.61 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 62°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees 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+3.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 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+3.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+3.25+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 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 2-coordinate geometry to two Mn+3.25+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Mn+3.25+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Mn+3.25+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.25+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+3.25+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.25+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co2Ni5O12 by Materials Project

Li4Co2Ni5O12 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 to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.02–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CoO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.02–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.04–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two LiO6 octahedra, edges with two CoO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.01–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two LiO6 octahedra, edges with two CoO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.04–2.34 Å. There are six inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.84–1.96 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. There are fifteen inequivalent Ni+2.40+ sites. In the first Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the second Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. In the third Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with two NiO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 1.89–2.08 Å. In the fourth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ni–O bond distances ranging from 2.00–2.17 Å. In the fifth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the sixth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 2.02–2.21 Å. In the seventh Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 2.00–2.09 Å. In the eighth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the ninth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 2.01–2.17 Å. In the tenth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with two NiO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.09 Å. In the eleventh Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the twelfth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Co3Sn10 by Materials Project

Mg2Co3Sn10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. There are one shorter (3.05 Å) and two longer (3.07 Å) Mg–Co bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.04–3.25 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. There are one shorter (3.05 Å) and two longer (3.11 Å) Mg–Co bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.04–3.25 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. All Mg–Co bond lengths are 3.07 Å. There are a spread of Mg–Sn bond distances ranging from 2.99–3.28 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. There are two shorter (3.06 Å) and one longer (3.07 Å) Mg–Co bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.00–3.28 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to two Co and nine Sn atoms. There are one shorter (2.85 Å) and one longer (2.87 Å) Mg–Co bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.03–3.24 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Co and nine Sn atoms. Both Mg–Co bond lengths are 2.88 Å. There are a spread of Mg–Sn bond distances ranging from 3.03–3.22 Å. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to two Co and nine Sn atoms. Both Mg–Co bond lengths are 2.87 Å. There are a spread of Mg–Sn bond distances ranging from 3.03–3.24 Å. In the eighth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Co and nine Sn atoms. Both Mg–Co bond lengths are 2.87 Å. There are a spread of Mg–Sn bond distances ranging from 3.04–3.21 Å. In the ninth Mg site, Mg is bonded in a 11-coordinate geometry to two Co and nine Sn atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Mg–Co bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.02–3.23 Å. In the tenth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Co and nine Sn atoms. Both Mg–Co bond lengths are 2.89 Å. There are a spread of Mg–Sn bond distances ranging from 3.02–3.24 Å. In the eleventh Mg site, Mg is bonded in a 11-coordinate geometry to two Co and nine Sn atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Mg–Co bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.03–3.23 Å. In the twelfth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Co and nine Sn atoms. Both Mg–Co bond lengths are 2.90 Å. There are a spread of Mg–Sn bond distances ranging from 3.02–3.23 Å. There are sixteen inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.82 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.63–2.81 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.79 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.64–2.78 Å. In the fifth Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.75 Å. In the sixth Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.74 Å. In the seventh Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.75 Å. In the eighth Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.74 Å. In the ninth Co site, Co is bonded to six Sn atoms to form distorted CoSn6 pentagonal pyramids that share a cornercorner with one CoSn7 pentagonal bipyramid, corners with three CoSn6 pentagonal pyramids, and corners with two equivalent CoSn5 trigonal bipyramids. There are a spread of Co–Sn bond distances ranging from 2.57–2.69 Å. In the tenth Co site, Co is bonded to five Sn atoms to form distorted corner-sharing CoSn5 trigonal bipyramids. There are a spread of Co–Sn bond distances ranging from 2.51–2.66 Å. In the eleventh Co site, Co is bonded to six Sn atoms to form distorted CoSn6 pentagonal pyramids that share a cornercorner with one CoSn7 pentagonal bipyramid, corners with three CoSn6 pentagonal pyramids, and an edgeedge with one CoSn7 pentagonal bipyramid. There are a spread of Co–Sn bond distances ranging from 2.53–2.76 Å. In the twelfth Co site, Co is bonded to seven Sn atoms to form a mixture of distorted corner and edge-sharing CoSn7 pentagonal bipyramids. There are a spread of Co–Sn bond distances ranging from 2.60–2.84 Å. In the thirteenth Co site, Co is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.82 Å. In the fourteenth Co site, Co is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.82 Å. In the fifteenth Co site, Co is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.81 Å. In the sixteenth Co site, Co is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.81 Å. There are fifty-five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the eighth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the ninth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the tenth Sn site, Sn is bonded in a distorted trigonal pyramidal geometry to three Co and one Sn atom. The Sn–Sn bond length is 3.13 Å. In the eleventh Sn site, Sn is bonded in a 3-coordinate geometry to three Co and three Sn atoms. There are one shorter (2.96 Å) and two longer (3.01 Å) Sn–Sn bond lengths. In the twelfth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and four Sn atoms. There are one shorter (2.93 Å) and three longer (3.03 Å) Sn–Sn bond lengths. In the thirteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.92–3.04 Å. In the fourteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and one Sn atom. In the fifteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and one Sn atom. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and one Sn atom. In the seventeenth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and one Sn atom. In the eighteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and one Sn atom. In the nineteenth Sn site, Sn is bonded in a 2-coordinate geometry to two Co atoms. In the twentieth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the twenty-first Sn site, Sn is bonded in a 2-coordinate geometry to two Co atoms. In the twenty-second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the twenty-third Sn site, Sn is bonded in a distorted bent 150 degrees geometry to two Co atoms. In the twenty-fourth Sn site, Sn is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. In the twenty-fifth Sn site, Sn is bonded in a distorted bent 150 degrees geometry to two Co atoms. In the twenty-sixth Sn site, Sn is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. In the twenty-seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Mg, three Co, and one Sn atom. In the twenty-eighth Sn site, Sn is bonded in a 7-coordinate geometry to three Mg, three Co, and one Sn atom. In the twenty-ninth Sn site, Sn is bonded in a 7-coordinate geometry to three Mg, three Co, and one Sn atom. In the thirtieth Sn site, Sn is bonded in a 7-coordinate geometry to three Mg, three Co, and one Sn atom. In the thirty-first Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the thirty-second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the thirty-third Sn site, Sn is bonded in a single-bond geometry to one Mg atom. In the thirty-fourth Sn site, Sn is bonded in a single-bond geometry to one Mg atom. In the thirty-fifth Sn site, Sn is bonded in a distorted single-bond geometry to one Mg atom. In the thirty-sixth Sn site, Sn is bonded in a distorted single-bond geometry to one Mg atom. In the thirty-seventh Sn site, Sn is bonded in a 3-coordinate geometry to three Mg atoms. In the thirty-eighth Sn site, Sn is bonded in a 3-coordinate geometry to three Mg atoms. In the thirty-ninth Sn site, Sn is bonded in a 3-coordinate geometry to three Mg atoms. In the fortieth Sn site, Sn is bonded in a 3-coordinate geometry to three Mg atoms. In the forty-first Sn site, Sn is bonded in a 6-coordinate geometry to four Mg and two Co atoms. In the forty-second Sn site, Sn is bonded in a 6-coordinate geometry to four Mg and two Co atoms. In the forty-third Sn site, Sn is bonded in a 6-coordinate geometry to four Mg and two Co atoms. In the forty-fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Mg and two Co atoms. In the forty-fifth Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the forty-sixth Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two Co, and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the forty-seventh Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the forty-eighth Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two Co, and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the forty-ninth Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two equivalent Co, and one Sn atom. In the fiftieth Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two Co, and one Sn atom. In the fifty-first Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two equivalent Co, and one Sn atom. In the fifty-second Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two Co, and one Sn atom. In the fifty-third Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the fifty-fourth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the fifty-fifth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Nb3O24 by Materials Project

Sc11Nb3O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two 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 2.08–2.67 Å. In the second 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 2.05–2.20 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 2.07–2.65 Å. In the fourth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sc–O bond distances ranging from 2.04–2.46 Å. In the fifth 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 2.06–2.25 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 2.08–2.66 Å. In the seventh 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 2.07–2.23 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 2.06–2.21 Å. In the ninth Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the tenth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ScO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sc–O bond distances ranging from 2.04–2.41 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 2.07–2.20 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.20 Å. In the thirteenth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sc–O bond distances ranging from 2.04–2.45 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 2.10–2.69 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 2.07–2.63 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 2.09–2.68 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 2.08–2.60 Å. In the eighteenth 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 2.03–2.24 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 2.06–2.68 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 2.11–2.67 Å. In the twenty-first 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 2.06–2.18 Å. In the twenty-second 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 2.09–2.28 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.38 Å. In the third Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.55 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.96–2.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sc3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the ninth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with six OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc3Nb tetrahedra. In the eighteenth O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the twenty-second O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with five OSc3Nb tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form OSc3Nb tetrahedra that share corners with five OSc3Nb tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with seven OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-fourth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with four OSc4 tetrahedra, corners with two equivalent OSc3Nb trigonal pyramids, and edges with three OSc3Nb tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-seventh O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the forty-first O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the forty-fifth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Zr22O53 by Materials Project

Y6Zr22O53 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.20–2.60 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.60 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.13–2.45 Å. In the fourth Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.60 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.12–2.44 Å. In the sixth Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.07–2.40 Å. There are twenty-two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.43 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the third Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.48 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.48 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.40 Å. In the tenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.48 Å. In the eleventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.50 Å. In the twelfth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.51 Å. In the thirteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.51 Å. In the fourteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.51 Å. In the fifteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.48 Å. In the sixteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.40 Å. In the seventeenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.51 Å. In the eighteenth Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.01–2.37 Å. In the nineteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.32 Å. In the twentieth Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.00–2.36 Å. In the twenty-first Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.01–2.37 Å. In the twenty-second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.33 Å. There are fifty-three inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twelfth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Zr atoms. In the fifteenth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Zr atoms. In the seventeenth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Zr atoms. In the nineteenth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-second O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-third O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-seventh O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the twenty-eighth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the twenty-ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirtieth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-first O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-second O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-third O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-sixth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-seventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fortieth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the forty-third O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-fourth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-fifth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-sixth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-seventh O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fiftieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifty-first O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form OY2Zr2 tetrahedra that share corners with fourteen OY2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the fifty-second O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the fifty-third O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6CdS10 by Materials Project

Tb6CdS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.06 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.15 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.18 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.27 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.19 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.69–3.25 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.21 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.15 Å. In the ninth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.20 Å. In the tenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.05 Å. In the eleventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.22 Å. In the twelfth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.70–3.09 Å. In the thirteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.10 Å. In the fourteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.07 Å. In the fifteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.08 Å. In the sixteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.30 Å. In the seventeenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.19 Å. In the eighteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.21 Å. In the nineteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.70–3.19 Å. In the twentieth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.13 Å. In the twenty-first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.12 Å. In the twenty-second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.25 Å. In the twenty-third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.20 Å. In the twenty-fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.14 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.67–3.22 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.59–3.19 Å. In the third Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.65–3.20 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.67–3.31 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cd2+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cd2+ atom. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to four Tb3+ and one Cd2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the twentieth S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the twenty-first S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with two equivalent STb5 trigonal bipyramids, an edgeedge with one STb5 trigonal bipyramid, and a faceface with one STb4Cd square pyramid. In the twenty-second S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the twenty-third S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with five STb5 square pyramids, corners with three equivalent STb4Cd trigonal bipyramids, an edgeedge with one STb5 square pyramid, and faces with two STb5 square pyramids. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cd2+ atom. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the twenty-sixth S2- site, S2- is bonded to four Tb3+ and one Cd2+ atom to form a mixture of distorted face and edge-sharing STb4Cd square pyramids. In the twenty-seventh S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with two equivalent STb5 square pyramids, a cornercorner with one STb4Cd trigonal bipyramid, edges with four STb5 square pyramids, an edgeedge with one STb4Cd trigonal bipyramid, and a faceface with one STb5 square pyramid. In the twenty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the twenty-ninth S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing STb5 square pyramids. In the thirtieth S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids. In the thirty-first S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirty-third S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the thirty-fourth S2- site, S2- is bonded to four Tb3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing STb4Cd trigonal bipyramids. In the thirty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the thirty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirty-seventh S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with seven STb5 square pyramids, edges with two STb5 square pyramids, an edgeedge with one STb4Cd trigonal bipyramid, and a faceface with one STb5 square pyramid. In the thirty-eighth S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing STb5 square pyramids. In the thirty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the fortieth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5U2O12 by Materials Project

U2Y5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.22 Å. In the second U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.19 Å. In the third U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.21 Å. In the fourth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.64 Å. In the fifth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.64 Å. In the sixth U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.21 Å. In the seventh U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.65 Å. In the eighth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.18–2.66 Å. There are twenty inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.67 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.69 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.68 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.66 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.70 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.67 Å. In the ninth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.73 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.69 Å. In the eleventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.71 Å. In the twelfth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.72 Å. In the thirteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.70 Å. In the fourteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the fifteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.63 Å. In the sixteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.72 Å. In the seventeenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the eighteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.74 Å. In the nineteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.69 Å. In the twentieth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.71 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the fourth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the ninth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the fourteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the fifteenth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the seventeenth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3U tetrahedra. In the eighteenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six OY3U tetrahedra and edges with three OY4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the twentieth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the twenty-second O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3U tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six OY3U tetrahedra and edges with three OY4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY3U tetrahedra and edges with three OY4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the thirty-first O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3U tetrahedra. In the thirty-second O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-fourth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the thirty-fifth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the thirty-seventh O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the fortieth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the forty-first O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3U tetrahedra. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the forty-third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the forty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the forty-fifth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the forty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the forty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the forty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Zr3O12 by Materials Project

Zr3Yb4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.53 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one YbO7 hexagonal pyramid. There are a spread of Yb–O bond distances ranging from 2.21–2.30 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.58 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.60 Å. In the sixth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–O bond distances ranging from 2.32–2.45 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.59 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.61 Å. In the ninth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Yb–O bond distances ranging from 2.32–2.45 Å. In the tenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, an edgeedge with one YbO6 octahedra, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Yb–O bond distances ranging from 2.29–2.47 Å. In the eleventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.60 Å. In the twelfth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.54 Å. In the thirteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.76 Å. In the fourteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.60 Å. In the fifteenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–O bond distances ranging from 2.28–2.49 Å. In the sixteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.45 Å. There are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.09–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.08–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 hexagonal pyramid, a cornercorner with one YbO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 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 ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 2.11–2.25 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 2.10–2.33 Å. In the seventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 2.11–2.24 Å. In the eighth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Zr–O bond distances ranging from 2.09–2.25 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.01–2.20 Å. In the tenth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one YbO6 octahedra, edges with two equivalent YbO7 hexagonal pyramids, an edgeedge with one ZrO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Zr–O bond distances ranging from 2.11–2.24 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 2.11–2.40 Å. In the twelfth 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 2.06–2.26 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the sixth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with ten OYb3Zr tetrahedra and edges with two OYb2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with six OYb3Zr tetrahedra and edges with four OYb2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the ninth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with ten OYb3Zr tetrahedra and edges with three OYb2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with nine OYb3Zr tetrahedra and edges with three OYb2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with seven OYb3Zr tetrahedra and edges with five OYb2Zr2 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the fifteenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the seventeenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OYb3Zr tetrahedra. In the eighteenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twentieth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the twenty-second O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the twenty-third O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OYb3Zr tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with six OYb3Zr tetrahedra and edges with four OYb2Zr2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the twenty-seventh O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2TiAl2SiO10 by Materials Project

CaMg2TiAl2SiO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.77 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Mg–O bond distances ranging from 2.06–2.30 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two MgO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with three AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Mg–O bond distances ranging from 2.09–2.28 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five AlO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with four TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Al–O bond distances ranging from 1.77–1.84 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two TiO6 octahedra, corners with three MgO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with three TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Al–O bond distances ranging from 1.75–1.89 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two TiO6 octahedra, corners with four MgO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Al–O bond distances ranging from 1.73–1.87 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 three MgO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. 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 a cornercorner with one TiO6 octahedra, corners with four MgO6 octahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. 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 five MgO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ti4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded to three Mg2+ and one Ti4+ atom to form distorted OMg3Ti trigonal pyramids that share corners with two OMg3Si tetrahedra, a cornercorner with one OMg2TiAl trigonal pyramid, and an edgeedge with one OMg2TiAl tetrahedra. In the seventh O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted OMg3Si tetrahedra that share a cornercorner with one OMg2TiAl tetrahedra, corners with two OMg3Ti trigonal pyramids, and an edgeedge with one OMg2TiAl tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Al3+ atom. In the thirteenth O2- site, O2- is bonded to two Mg2+, one Ti4+, and one Al3+ atom to form distorted OMg2TiAl trigonal pyramids that share a cornercorner with one OMg3Si tetrahedra, a cornercorner with one OMg3Ti trigonal pyramid, and an edgeedge with one OMg2TiAl tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to two Mg2+, one Ti4+, and one Al3+ atom to form distorted OMg2TiAl tetrahedra that share corners with two OMg3Si tetrahedra and a cornercorner with one OMg3Ti trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a di

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn3(PO4)4 by Materials Project

Li3Mn3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 1.93–2.27 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–O bond distances ranging from 1.89–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.88–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.87–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–O bond distances ranging from 1.90–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–O bond distances ranging from 1.90–2.32 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.88–2.33 Å. There are nine inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one MnO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.34 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one MnO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.31 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO5 square pyramid, corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.52 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO5 square pyramid, corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.55 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, 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 1.89–2.33 Å. In the seventh Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 1.87–2.17 Å. In the eighth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.35 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 MnO6 octahedra, a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–52°. 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 three MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 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 MnO5 square pyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–51°. There is two shorter (1.55 Å) and two longer (1.56 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 three MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are for

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Mo3O5)2 by Materials Project

BaMo6O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.38 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.40 Å. There are twenty-four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.95–2.17 Å. In the second Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.00–2.21 Å. In the third Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.18 Å. In the fourth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.96–2.18 Å. In the fifth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.96–2.17 Å. In the sixth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.16 Å. In the seventh Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the eighth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.95–2.16 Å. In the ninth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the tenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.92–2.10 Å. In the eleventh Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.93–2.12 Å. In the twelfth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.92–2.14 Å. In the thirteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the fourteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. In the fifteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.20 Å. In the sixteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.20 Å. In the seventeenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the eighteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.22 Å. In the nineteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.20 Å. In the twentieth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the twenty-first Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.19 Å. In the twenty-second Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. In the twenty-third Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.16 Å. In the twenty-fourth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Mo3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Mo3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Ba2+ and three Mo3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5(AlSe4)2 by Materials Project

Mg5(AlSe4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, and an edgeedge with one AlSe4 tetrahedra. There are a spread of Mg–Se bond distances ranging from 2.57–3.06 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.23 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.56–3.37 Å. In the fourth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 square pyramids that share a cornercorner with one AlSe4 tetrahedra, corners with two equivalent MgSe5 trigonal bipyramids, an edgeedge with one MgSe4 tetrahedra, and edges with two AlSe5 trigonal bipyramids. There are a spread of Mg–Se bond distances ranging from 2.56–3.09 Å. In the fifth Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.60–2.87 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.63–2.73 Å. In the seventh Mg2+ site, Mg2+ is bonded in a distorted square co-planar geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.56–2.83 Å. In the eighth Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with two AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, corners with two AlSe5 trigonal bipyramids, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe5 square pyramid. There are a spread of Mg–Se bond distances ranging from 2.54–2.65 Å. In the ninth Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.53–2.74 Å. In the tenth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with four MgSe5 square pyramids, a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe4 tetrahedra, an edgeedge with one MgSe5 trigonal bipyramid, an edgeedge with one AlSe5 trigonal bipyramid, and a faceface with one AlSe5 trigonal bipyramid. There are a spread of Mg–Se bond distances ranging from 2.56–2.87 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.61–2.69 Å. In the twelfth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with two AlSe5 trigonal bipyramids, a cornercorner with one MgSe4 trigonal pyramid, an edgeedge with one MgSe5 square pyramid, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Mg–Se bond distances ranging from 2.57–2.91 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to four Se2- atoms to form distorted MgSe4 trigonal pyramids that share a cornercorner with one MgSe4 tetrahedra, corners with two AlSe4 tetrahedra, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one AlSe5 trigonal bipyramid. There are a spread of Mg–Se bond distances ranging from 2.54–2.64 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 square pyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, corners with two equivalent MgSe5 trigonal bipyramids, an edgeedge with one MgSe5 trigonal bipyramid, an edgeedge with one AlSe5 trigonal bipyramid, and an edgeedge with one MgSe4 trigonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.61–3.26 Å. In the fifteenth Mg2+ site, Mg2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.61–2.79 Å. In the sixteenth Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.54–2.72 Å. In the seventeenth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.61–3.00 Å. In the eighteenth Mg2+ site, Mg2+ is bonded to four Se2- atoms to form distorted MgSe4 trigonal pyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, a cornercorner with one AlSe5 trigonal bipyramid, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe5 square pyramid. There are a spread of Mg–Se bond distances ranging from 2.55–2.70 Å. In the nineteenth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.55–3.09 Å. In the twentieth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.50–2.79 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five Se2- atoms to form AlSe5 trigonal bipyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, edges with two MgSe5 square pyramids, and a faceface with one MgSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.52–2.67 Å. In the second Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.39–2.51 Å. In the third Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.63–2.93 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one MgSe5 square pyramid, a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, corners with two MgSe5 trigonal bipyramids, and a cornercorner with one MgSe4 trigonal pyramid. There are a spread of Al–Se bond distances ranging from 2.39–2.46 Å. In the fifth Al3+ site, Al3+ is bonded to five Se2- atoms to form distorted AlSe5 trigonal bipyramids that share a cornercorner with one MgSe4 tetrahedra, corners with two AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe4 trigonal pyramid. There are a spread of Al–Se bond distances ranging from 2.38–2.85 Å. In the sixth Al3+ site, Al3+ is bonded to five Se2- atoms to form AlSe5 trigonal bipyramids that share a cornercorner with one MgSe5 square pyramid, a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, an edgeedge with one MgSe5 square pyramid, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.43–2.66 Å. In the seventh Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one MgSe5 square pyramid, corners with two AlSe5 trigonal bipyramids, and a cornercorner with one MgSe4 trigonal pyramid. There are a spread of Al–Se bond distances ranging from 2.37–2.51 Å. In the eighth Al3+ site, Al3+ is bonded to four Se2- atoms to form distorted AlSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.38–2.46 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mg2+, one Al3+, and one Se2- atom. The Se–Se bond length is 2.45 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mg2+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mg2+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mg2+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded to three Mg2+ and one Al3+ atom to form distorted SeMg3Al trigonal pyramids that share a cornercorner with one SeMg3Al tetrahedra and a cornercorner with one SeMg2Al2 trigonal pyramid. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Mg2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+, one Al3+, and one Se2- atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mg2+ atoms. In the thirteenth Se2- site, Se2- is bonded to three Mg2+ and one Al3+ atom to form distorted corner-sharing SeMg3Al tetrahedra. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and one Al3+ atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mg2+ and two Al3+ atoms. In the sixteenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Al3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Mg2+ and two Al3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and one Al3+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the twenty-first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Al3+ atom. In the twenty-second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Al3+ atom. In the twenty-third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and one Al3+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Mg2+ and one Al3+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Mg2+ and one Al3+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Mg2+ atoms. In the twenty-eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the twenty-ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the thirtieth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Al3+ atom. In the thirty-first Se2- site, Se2- is bonded to two Mg2+ and two Al3+ atoms to form distorted corner-sharing SeMg2Al2 trigonal pyramids. In the thirty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K16Zr12Se61 by Materials Project

K16Zr12Se61 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.80 Å. In the second K site, K is bonded in a 8-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.33–3.83 Å. In the third K site, K is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of K–Se bond distances ranging from 3.53–3.93 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.40–3.68 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.46–3.94 Å. In the sixth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.34–3.63 Å. In the seventh K site, K is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.87 Å. In the eighth K site, K is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.80 Å. In the ninth K site, K is bonded to eight Se atoms to form distorted KSe8 hexagonal bipyramids that share a cornercorner with one ZrSe8 hexagonal bipyramid, corners with two ZrSe7 pentagonal bipyramids, edges with two ZrSe8 hexagonal bipyramids, and an edgeedge with one ZrSe7 pentagonal bipyramid. There are a spread of K–Se bond distances ranging from 3.34–3.71 Å. In the tenth K site, K is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.87 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.36–3.62 Å. In the twelfth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.37–3.85 Å. In the thirteenth K site, K is bonded in a 7-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.96 Å. In the fourteenth K site, K is bonded in a 11-coordinate geometry to eleven Se atoms. There are a spread of K–Se bond distances ranging from 3.55–4.00 Å. In the fifteenth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.29–3.77 Å. In the sixteenth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.79 Å. There are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.96 Å. In the second Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.60–2.87 Å. In the third Zr site, Zr is bonded to eight Se atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.72–2.86 Å. In the fourth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid and a faceface with one ZrSe7 pentagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.70–2.89 Å. In the fifth Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe8 hexagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.58–2.93 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.73–2.98 Å. In the seventh Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.98 Å. In the eighth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.74–2.88 Å. In the ninth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid and a faceface with one ZrSe7 pentagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.70–2.88 Å. In the tenth Zr site, Zr is bonded to eight Se atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.72–2.88 Å. In the eleventh Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.60–2.88 Å. In the twelfth Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.71–2.94 Å. There are sixty-one inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. There are one shorter (2.46 Å) and one longer (2.94 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.41 Å. In the third Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.48 Å. In the fourth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. The Se–Se bond length is 2.86 Å. In the fifth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the sixth Se site, Se is bonded in a 1-coordinate geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the seventh Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. The Se–Se bond length is 2.42 Å. In the eighth Se site, Se is bonded in a 4-coordinate geometry to two K, one Zr, and one Se atom. In the ninth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the tenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the eleventh Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and two Se atoms. The Se–Se bond length is 2.42 Å. In the twelfth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the thirteenth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the fourteenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the fifteenth Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. There are one shorter (2.45 Å) and one longer (2.95 Å) Se–Se bond lengths. In the sixteenth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.45 Å. In the seventeenth Se site, Se is bonded in a 5-coordinate geometry to three K and two Zr atoms. In the eighteenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the nineteenth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the twentieth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the twenty-first Se site, Se is bonded in a 4-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-second Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the twenty-third Se site, Se is bonded in a 1-coordinate geometry to four K, one Zr, and one Se atom. In the twenty-fourth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-fifth Se site, Se is bonded in a 5-coordinate geometry to three K and two Zr atoms. In the twenty-sixth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. There are one shorter (2.47 Å) and one longer (2.96 Å) Se–Se bond lengths. In the twenty-seventh Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the twenty-eighth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-ninth Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and one Se atom. In the thirtieth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the thirty-first Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the thirty-second Se site, Se is bonded in a 1-coordinate geometry to two K, one Zr, and two Se atoms. There are one shorter (2.41 Å) and one longer (2.89 Å) Se–Se bond lengths. In the thirty-third Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.45 Å. In the thirty-fourth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.39 Å. In the thirty-fifth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.47 Å. In the thirty-sixth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. In the thirty-seventh Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. The Se–Se bond length is 2.47 Å. In the thirty-eighth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.41 Å. In the thirty-ninth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the fortieth Se site, Se is bonded in a 2-coordinate geometry to three K, one Zr, and one Se atom. In the forty-first Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the forty-second Se site, Se is bonded in a 2-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.39 Å. In the forty-third Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the forty-fourth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the forty-fifth Se site, Se is bonded in a distorted trigonal bipyramidal geometry to three K and two Zr atoms. In the forty-sixth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the forty-seventh Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. In the forty-eighth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the forty-ninth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the fiftieth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the fifty-first Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and two Se atoms. The Se–Se bond length is 2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20Ta8O39 by Materials Project

Sr20Ta8O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one SrO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are a spread of Sr–O bond distances ranging from 2.38–2.68 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.73 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one SrO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.19 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Sr–O bond distances ranging from 2.40–2.65 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.90 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the ninth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, edges with two SrO7 hexagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sr–O bond distances ranging from 2.42–2.68 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three equivalent SrO7 hexagonal pyramids, a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.89 Å. In the twelfth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, edges with two SrO7 hexagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Sr–O bond distances ranging from 2.41–2.66 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three equivalent SrO7 hexagonal pyramids, a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Sr–O bond distances ranging from 2.41–2.63 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–29°. There are a spread of Sr–O bond distances ranging from 2.38–2.68 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.14 Å. There are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ta–O bond distances ranging from 2.05–2.08 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–76°. There are a spread of Ta–O bond distances ranging from 1.90–2.01 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ta–O bond distances ranging from 2.00–2.05 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids and edges with four SrO7 hexagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Ta–O bond distances ranging from 1.99–2.04 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–76°. There are a spread of Ta–O bond distances ranging from 1.90–2.00 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Sr2+ and one Ta+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Sr2+ and one Ta+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8(P2O9)3 by Materials Project

Bi8(P2O9)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Bi3+ sites. In the first 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 2.12–2.39 Å. In the second 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 2.06–3.02 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 2.11–3.01 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.92 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 2.14–2.64 Å. In the sixth 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 2.15–2.60 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 2.28–2.99 Å. In the eighth 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 2.16–2.56 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 2.10–2.60 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.83 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.97 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.97 Å. In the thirteenth 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 2.10–2.23 Å. In the fourteenth 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 2.05–2.68 Å. In the fifteenth 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 2.06–2.60 Å. In the sixteenth 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 2.28–3.04 Å. There are twelve inequivalent P5+ sites. In the first 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 1.62–1.72 Å. In the second 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 1.58–1.68 Å. In the third 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 1.56–1.74 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and an edgeedge with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.67 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.70 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and an edgeedge with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.71 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.73 Å. In the eleventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.66 Å. In the twelfth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ 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 single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-second O2- site, O2- is bonded in an L-shaped geometry to one Bi3+ and two P5+ atoms. In the twenty-third O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two O2- atoms. The O–O bond length is 2.38 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Bi3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one O2- atom. The O–O bond length is 1.49 Å. In the thirtieth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two O2- atoms. The O–O bond length is 1.50 Å. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to two Bi3+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+, one P5+, and one O2- atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. 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 distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a water-like geometry to two Bi3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the forty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fifty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi3+ and one P5+ atom. In the fifty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fifty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaCuRuO6 by Materials Project

SrLaCuRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.96 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.93 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.95 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.99 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.95 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.95 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.97 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.92 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.05 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.85 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.90 Å. There are seven inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Ru–O bond distances ranging from 1.94–2.02 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Ru–O bond distances ranging from 1.95–2.01 Å. In the fourth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ru–O bond distances ranging from 1.94–2.01 Å. In the fifth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ru–O bond distances ranging from 1.94–2.02 Å. In the sixth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ru–O bond distances ranging from 1.94–2.03 Å. In the seventh Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. There are seven inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Cu–O bond distances ranging from 1.96–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Cu–O bond distances ranging from 2.04–2.13 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Cu–O bond distances ranging from 2.03–2.12 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Cu–O bond distances ranging from 2.04–2.13 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Cu–O bond distances ranging from 2.04–2.14 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Cu–O bond distances ranging from 2.03–2.14 Å. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. There are a spread of Cu–O bond distances ranging from 1.98–2.13 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ru5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ru5+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Cu2+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Cu2+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ru5+, and one Cu2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ru5+, and one Cu2+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Cu2+ atom. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Cu2+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the thirty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two Cu2+ atoms. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ru5+, and one Cu2+ atom. In the forty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ru5+, and one Cu2+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba24In19N11 by Materials Project

Ba24In19N11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to five In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.81–4.14 Å. There are a spread of Ba–N bond distances ranging from 2.70–3.07 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to five In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.78–4.13 Å. There are one shorter (2.70 Å) and two longer (3.01 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 3-coordinate geometry to six In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.73–4.07 Å. There are a spread of Ba–N bond distances ranging from 2.70–3.11 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.78–4.13 Å. There are two shorter (2.74 Å) and one longer (3.11 Å) Ba–N bond lengths. In the fifth Ba site, Ba is bonded in a distorted bent 120 degrees geometry to six In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.79–3.94 Å. There are one shorter (2.68 Å) and one longer (2.71 Å) Ba–N bond lengths. In the sixth Ba site, Ba is bonded in a 3-coordinate geometry to five In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.80–4.14 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.87 Å. In the seventh Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.82–4.14 Å. There are one shorter (2.70 Å) and two longer (2.79 Å) Ba–N bond lengths. In the eighth Ba site, Ba is bonded in a 3-coordinate geometry to six In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.84–4.06 Å. There are a spread of Ba–N bond distances ranging from 2.76–3.12 Å. In the ninth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.87–4.11 Å. There are a spread of Ba–N bond distances ranging from 2.74–2.82 Å. In the tenth Ba site, Ba is bonded in a bent 120 degrees geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.76–3.93 Å. There are one shorter (2.66 Å) and one longer (2.67 Å) Ba–N bond lengths. In the eleventh Ba site, Ba is bonded in a distorted bent 120 degrees geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.77–3.91 Å. There are one shorter (2.68 Å) and one longer (2.71 Å) Ba–N bond lengths. In the twelfth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.80–4.19 Å. There are a spread of Ba–N bond distances ranging from 2.75–2.86 Å. In the thirteenth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.75–4.12 Å. There are a spread of Ba–N bond distances ranging from 2.76–3.14 Å. In the fourteenth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.86–4.13 Å. There are one shorter (2.68 Å) and two longer (2.78 Å) Ba–N bond lengths. In the fifteenth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.87–4.14 Å. There are a spread of Ba–N bond distances ranging from 2.70–2.84 Å. In the sixteenth Ba site, Ba is bonded in a bent 120 degrees geometry to five In and two equivalent N atoms. There are a spread of Ba–In bond distances ranging from 3.81–3.93 Å. Both Ba–N bond lengths are 2.69 Å. There are fourteen inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Ba and five In atoms. There are a spread of In–In bond distances ranging from 3.09–3.27 Å. In the second In site, In is bonded in a distorted q6 geometry to six Ba and five In atoms. There are two shorter (3.22 Å) and one longer (3.26 Å) In–In bond lengths. In the third In site, In is bonded to six Ba and six In atoms to form InBa6In6 cuboctahedra that share corners with three equivalent NBa6 octahedra, edges with six NBa6 octahedra, and faces with two equivalent InBa6In6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of In–In bond distances ranging from 3.13–3.30 Å. In the fourth In site, In is bonded to six Ba and six In atoms to form InBa6In6 cuboctahedra that share corners with four NBa6 octahedra, edges with six NBa6 octahedra, and faces with three InBa6In6 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of In–In bond distances ranging from 3.17–3.26 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to six Ba and six In atoms. In the sixth In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. There are a spread of In–In bond distances ranging from 3.05–3.09 Å. In the seventh In site, In is bonded in a 11-coordinate geometry to six Ba and five In atoms. There are two shorter (3.13 Å) and one longer (3.31 Å) In–In bond lengths. In the eighth In site, In is bonded in a distorted q6 geometry to six Ba and four In atoms. There are one shorter (2.98 Å) and one longer (3.15 Å) In–In bond lengths. In the ninth In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. The In–In bond length is 3.09 Å. In the tenth In site, In is bonded in a 11-coordinate geometry to six Ba and five In atoms. In the eleventh In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. In the twelfth In site, In is bonded in a distorted q6 geometry to six Ba and four In atoms. There are one shorter (3.02 Å) and two longer (3.21 Å) In–In bond lengths. In the thirteenth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. There are one shorter (3.01 Å) and one longer (3.16 Å) In–In bond lengths. In the fourteenth In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. There are nine inequivalent N sites. In the first N site, N is bonded to six Ba atoms to form distorted NBa6 octahedra that share corners with six NBa6 octahedra, edges with four InBa6In6 cuboctahedra, and a faceface with one NBa6 octahedra. The corner-sharing octahedra tilt angles range from 23–56°. In the second N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with two equivalent InBa6In6 cuboctahedra and faces with four NBa6 octahedra. In the third N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with six NBa6 octahedra, edges with two equivalent InBa6In6 cuboctahedra, and faces with two NBa6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. In the fourth N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with four equivalent InBa6In6 cuboctahedra and faces with four NBa6 octahedra. In the fifth N site, N is bonded to six Ba atoms to form distorted NBa6 octahedra that share corners with six NBa6 octahedra, edges with four equivalent InBa6In6 cuboctahedra, and a faceface with one NBa6 octahedra. The corner-sharing octahedra tilt angles range from 28–56°. In the sixth N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with six NBa6 octahedra, an edgeedge with one InBa6In6 cuboctahedra, and faces with two NBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. In the seventh N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with five InBa6In6 cuboctahedra and faces with four NBa6 octahedra. In the eighth N site, N is bonded to six Ba atoms to form a mixture of face and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. In the ninth N site, N is bonded to six Ba atoms to form distorted NBa6 octahedra that share corners with six NBa6 octahedra, edges with three InBa6In6 cuboctahedra, and a faceface with one NBa6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°.

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