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DOE OSTI2020

Materials Data on Li7NbO6 by Materials Project

Li7NbO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent NbO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted pentagonal pyramidal geometry to five Li1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLaMn2O6 by Materials Project

CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.71 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.72 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLaMnFeO6 by Materials Project

CaLaMnFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.00 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are four shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Mn4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Mn4+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNb2O6 by Materials Project

SrNb2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.70 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn3O8 by Materials Project

Na4Sn3O8 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SnO6 octahedra, edges with five NaO6 octahedra, and edges with five equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Na–O bond lengths are 2.46 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Sn–O bond distances ranging from 2.08–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent Sn4+ atoms to form ONa3Sn2 square pyramids that share corners with two equivalent ONa3Sn3 octahedra, corners with seven equivalent ONa3Sn2 square pyramids, edges with three equivalent ONa3Sn3 octahedra, and edges with five equivalent ONa3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Sn4+ atoms to form ONa3Sn3 octahedra that share corners with six equivalent ONa3Sn2 square pyramids, edges with three equivalent ONa3Sn3 octahedra, and edges with nine equivalent ONa3Sn2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11S16 by Materials Project

Dy11S16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.73–3.17 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.14 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.75–3.02 Å. In the fourth Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.23 Å. In the fifth Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.15 Å. In the sixth Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.75–3.03 Å. There are eight inequivalent S sites. In the first S site, S is bonded to five Dy atoms to form SDy5 trigonal bipyramids that share corners with ten SDy6 octahedra, corners with three SDy5 square pyramids, edges with three SDy6 octahedra, edges with two SDy5 square pyramids, edges with three SDy5 trigonal bipyramids, and faces with two SDy6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. In the second S site, S is bonded to five Dy atoms to form SDy5 trigonal bipyramids that share corners with eight SDy6 octahedra, corners with four SDy5 square pyramids, a cornercorner with one SDy5 trigonal bipyramid, edges with three SDy6 octahedra, edges with two SDy5 square pyramids, edges with three SDy5 trigonal bipyramids, and faces with two SDy6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. In the third S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with six SDy6 octahedra, corners with three SDy5 square pyramids, corners with six SDy5 trigonal bipyramids, edges with two SDy6 octahedra, edges with two equivalent SDy5 square pyramids, edges with two equivalent SDy5 trigonal bipyramids, faces with four SDy6 octahedra, and a faceface with one SDy5 square pyramid. The corner-sharing octahedra tilt angles range from 21–47°. In the fourth S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with eight SDy6 octahedra, corners with two SDy5 square pyramids, corners with five SDy5 trigonal bipyramids, edges with three SDy6 octahedra, an edgeedge with one SDy5 square pyramid, edges with two equivalent SDy5 trigonal bipyramids, faces with two SDy6 octahedra, and faces with three SDy5 square pyramids. The corner-sharing octahedra tilt angles range from 19–52°. In the fifth S site, S is bonded to five Dy atoms to form distorted SDy5 square pyramids that share corners with seven SDy6 octahedra, corners with six SDy5 square pyramids, corners with three SDy5 trigonal bipyramids, edges with three SDy6 octahedra, edges with two SDy5 trigonal bipyramids, and faces with three SDy6 octahedra. The corner-sharing octahedra tilt angles range from 12–50°. In the sixth S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with eight SDy6 octahedra, corners with five SDy5 square pyramids, corners with two SDy5 trigonal bipyramids, edges with four SDy6 octahedra, an edgeedge with one SDy5 square pyramid, an edgeedge with one SDy5 trigonal bipyramid, faces with two equivalent SDy6 octahedra, a faceface with one SDy5 square pyramid, and faces with two SDy5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–50°. In the seventh S site, S is bonded to five Dy atoms to form distorted SDy5 square pyramids that share corners with eight SDy6 octahedra, corners with four equivalent SDy5 square pyramids, corners with four SDy5 trigonal bipyramids, edges with three SDy6 octahedra, edges with two SDy5 trigonal bipyramids, faces with two SDy6 octahedra, and a faceface with one SDy5 square pyramid. The corner-sharing octahedra tilt angles range from 12–55°. In the eighth S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with five SDy6 octahedra, corners with five SDy5 square pyramids, corners with five SDy5 trigonal bipyramids, edges with three SDy6 octahedra, edges with two equivalent SDy5 square pyramids, an edgeedge with one SDy5 trigonal bipyramid, faces with three SDy6 octahedra, and faces with two SDy5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGaGe by Materials Project

CaGaGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ge atoms to form CaGe6 octahedra that share corners with six equivalent GaCa3Ge3 octahedra, edges with six equivalent CaGe6 octahedra, and edges with six equivalent GaCa3Ge3 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ca–Ge bond lengths are 3.12 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Ca–Ga bond lengths are 3.00 Å. Ga is bonded to three equivalent Ca and three equivalent Ge atoms to form distorted GaCa3Ge3 octahedra that share corners with three equivalent CaGe6 octahedra, corners with six equivalent GaCa3Ge3 octahedra, edges with three equivalent CaGe6 octahedra, edges with six equivalent GaCa3Ge3 octahedra, and a faceface with one GaCa3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. All Ga–Ge bond lengths are 2.56 Å. Ge is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Gd2Cd3S10 by Materials Project

Ba4Gd2Cd3S10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent GdS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, edges with three GdS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, edges with two equivalent CdS4 tetrahedra, edges with two equivalent CdS4 trigonal pyramids, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–S bond distances ranging from 3.12–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.66 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.58 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent GdS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 tetrahedra, corners with five CdS4 trigonal pyramids, edges with three GdS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, an edgeedge with one CdS4 trigonal pyramid, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ba–S bond distances ranging from 3.18–3.34 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent BaS7 pentagonal bipyramids, corners with three equivalent CdS4 tetrahedra, edges with two equivalent GdS6 octahedra, and edges with three BaS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.78–2.82 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent BaS7 pentagonal bipyramids, edges with two equivalent GdS6 octahedra, edges with three BaS7 pentagonal bipyramids, and edges with four CdS4 trigonal pyramids. There are a spread of Gd–S bond distances ranging from 2.78–2.86 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent GdS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 tetrahedra, a cornercorner with one CdS4 trigonal pyramid, and edges with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–72°. There are a spread of Cd–S bond distances ranging from 2.49–2.71 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, edges with two equivalent GdS6 octahedra, and an edgeedge with one BaS7 pentagonal bipyramid. There are a spread of Cd–S bond distances ranging from 2.45–2.73 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with three equivalent BaS7 pentagonal bipyramids, a cornercorner with one CdS4 tetrahedra, corners with two equivalent CdS4 trigonal pyramids, edges with two equivalent GdS6 octahedra, and edges with two equivalent BaS7 pentagonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.55–2.72 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and two equivalent Gd3+ atoms to form distorted SBa3Gd2 trigonal bipyramids that share corners with six SBa4Cd square pyramids, edges with two equivalent SBa4GdCd octahedra, edges with two SBa3Gd2 square pyramids, and edges with two equivalent SBa3Gd2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Gd3+, and two equivalent Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+, one Gd3+, and two equivalent Cd2+ atoms. In the fourth S2- site, S2- is bonded to three Ba2+ and two equivalent Gd3+ atoms to form distorted SBa3Gd2 square pyramids that share corners with four equivalent SBa4Cd2 octahedra, corners with two equivalent SBa3Gd2 trigonal bipyramids, edges with five SBa4GdCd octahedra, edges with two equivalent SBa3Gd2 square pyramids, and an edgeedge with one SBa3Gd2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–51°. In the fifth S2- site, S2- is bonded to four Ba2+, one Gd3+, and one Cd2+ atom to form SBa4GdCd octahedra that share corners with four SBa4Cd2 octahedra, corners with two equivalent SBa4Cd square pyramids, edges with three SBa4GdCd octahedra, edges with three SBa3Gd2 square pyramids, edges with two equivalent SBa3Gd2 trigonal bipyramids, and a faceface with one SBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. In the sixth S2- site, S2- is bonded to four Ba2+ and two Cd2+ atoms to form distorted SBa4Cd2 octahedra that share corners with six SBa4GdCd octahedra, corners with four equivalent SBa3Gd2 square pyramids, edges with two equivalent SBa4Cd2 octahedra, an edgeedge with one SBa3Gd2 square pyramid, and faces with two SBa4GdCd octahedra. The corner-sharing octahedra tilt angles range from 41–59°. In the seventh S2- site, S2- is bonded to four Ba2+ and one Cd2+ atom to form distorted SBa4Cd square pyramids that share corners with two equivalent SBa4GdCd octahedra, corners with four equivalent SBa3Gd2 trigonal bipyramids, an edgeedge with one SBa4GdCd octahedra, edges with two equivalent SBa4Cd square pyramids, and an edgeedge with one SBa3Gd2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. In the eighth S2- site, S2- is bonded to three Ba2+, two equivalent Gd3+, and one Cd2+ atom to form SBa3Gd2Cd octahedra that share corners with six SBa4GdCd octahedra, edges with three SBa4GdCd octahedra, edges with two equivalent SBa3Gd2 square pyramids, and a faceface with one SBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Gd3+, and one Cd2+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Gd3+, and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrSb2O9 by Materials Project

Ba3SrSb2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.28 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Sr–O bond distances ranging from 2.40–2.49 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Sr–O bond distances ranging from 2.42–2.45 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Sb–O bond distances ranging from 1.96–2.17 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Sb–O bond distances ranging from 1.96–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiTi3O7 by Materials Project

NaLiTi3O7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.31 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.31 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.02–2.05 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 four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There is five shorter (1.96 Å) and one longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNb(BO3)2 by Materials Project

RbNbB2O6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.46 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.40 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.52 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.50 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Nb–O bond distances ranging from 1.82–2.26 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Nb–O bond distances ranging from 1.82–2.27 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Nb–O bond distances ranging from 1.82–2.26 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Nb5+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Nb5+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Nb5+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Nb5+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Nb5+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Nb5+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Nb5+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Nb5+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Nb5+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Nb5+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Nb5+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Nb5+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Nb5+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Nb5+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaAl2F9 by Materials Project

KCaAl2F9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.09 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.80–3.08 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with six AlF6 octahedra. The corner-sharing octahedra tilt angles range from 28–61°. There are a spread of Ca–F bond distances ranging from 2.22–2.38 Å. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with six AlF6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Ca–F bond distances ranging from 2.18–2.38 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent CaF6 octahedra and corners with three AlF6 octahedra. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Al–F bond distances ranging from 1.80–1.89 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three CaF6 octahedra and corners with three AlF6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Al–F bond distances ranging from 1.80–1.89 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three CaF6 octahedra and corners with three AlF6 octahedra. The corner-sharing octahedra tilt angles range from 17–61°. There are a spread of Al–F bond distances ranging from 1.79–1.86 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ca2+, and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ca2+, and one Al3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Al3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaP4O11 by Materials Project

CaP4O11 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.37 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–21°. There is two shorter (1.48 Å) and two longer (1.65 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 equivalent CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.49 Å) and two longer (1.66 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.49 Å) and two longer (1.66 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMgF4 by Materials Project

SrMgF4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.51–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–2.76 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.45–2.98 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.66 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of Mg–F bond distances ranging from 1.94–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 15–41°. There are a spread of Mg–F bond distances ranging from 1.98–2.03 Å. In the third Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of Mg–F bond distances ranging from 1.96–2.07 Å. In the fourth Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Mg–F bond distances ranging from 1.97–2.07 Å. In the fifth Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of Mg–F bond distances ranging from 1.97–2.04 Å. In the sixth Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Mg–F bond distances ranging from 1.94–2.06 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Sr2+ and one Mg2+ atom to form distorted edge-sharing FSr3Mg tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mg2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Mg2+ atom. In the fourth F1- site, F1- is bonded to three Sr2+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing FSr3Mg tetrahedra. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Mg2+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Mg2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Mg2+ atoms. In the eighth F1- site, F1- is bonded in a distorted T-shaped geometry to one Sr2+ and two Mg2+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Mg2+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Mg2+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and two Mg2+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mg2+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and two Mg2+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Mg2+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Mg2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Mg2+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Mg2+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Mg2+ atom. In the nineteenth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and two Mg2+ atoms. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Mg2+ atoms. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Mg2+ atom. In the twenty-second F1- site, F1- is bonded to three Sr2+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing FSr3Mg tetrahedra. In the twenty-third F1- site, F1- is bonded in a distorted T-shaped geometry to one Sr2+ and two Mg2+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CrF6 by Materials Project

Li3CrF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.55 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.22 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two CrF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF6 octahedra, corners with four CrF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Li–F bond distances ranging from 2.02–2.13 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–F bond distances ranging from 1.93–1.96 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Cr3+ atom to form distorted corner-sharing FLi3Cr tetrahedra. In the seventh F1- site, F1- is bonded to three Li1+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cr trigonal pyramids. In the eighth F1- site, F1- is bonded to three Li1+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cr tetrahedra. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCoO3 by Materials Project

LaCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There is two shorter (1.88 Å) and four longer (2.04 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Co–O bond distances ranging from 1.95–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSi2 by Materials Project

CaSi2 is hexagonal omega structure structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Si atoms to form distorted CaSi6 octahedra that share corners with six equivalent SiCa3Si3 octahedra, edges with six equivalent CaSi6 octahedra, and edges with six equivalent SiCa3Si3 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ca–Si bond lengths are 3.04 Å. Si is bonded to three equivalent Ca and three equivalent Si atoms to form distorted SiCa3Si3 octahedra that share corners with three equivalent CaSi6 octahedra, corners with three equivalent SiCa3Si3 octahedra, edges with three equivalent CaSi6 octahedra, and edges with nine equivalent SiCa3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Si–Si bond lengths are 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi by Materials Project

Bi is beta Polonium-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing BiBi6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Bi–Bi bond distances ranging from 3.22–3.38 Å. In the second Bi site, Bi is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing BiBi6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°.

36 MATERIALS SCIENCE↗