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Materials Data on Be3Bi(RhO2)9 by Materials Project

Be3Bi(RhO2)9 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.55 Å. There are three inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.12 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Rh–O bond distances ranging from 2.03–2.12 Å. In the third Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Rh–O bond distances ranging from 2.04–2.13 Å. Bi3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Rh3+ and one Bi3+ atom. In the second O2- site, O2- is bonded to three Rh3+ and one Bi3+ atom to form distorted corner-sharing OBiRh3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Rh3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30CuBiO32 by Materials Project

Mg30CuBiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. 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 equivalent MgO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent BiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.17 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.25 Å) and two longer (2.27 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.29 Å) and two longer (2.30 Å) Bi–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Cu1+ atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Cu1+ atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Cu1+ atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.07 Å) and two longer (2.14 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form OMg5Bi octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form OMg5Bi octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.21 Å. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Bi octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Zn2Bi3O14 by Materials Project

Nb3Zn2Bi3O14 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zn–O bond lengths are 2.10 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.92 Å) and six longer (2.72 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, two Zn2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Bi3+ atoms to form corner-sharing OZnBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeBiS2Br by Materials Project

FeBiS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS2Br4 octahedra and edges with two equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.36 Å) and four longer (2.37 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form FeS2Br4 octahedra that share corners with two equivalent FeS6 octahedra and edges with two equivalent FeS2Br4 octahedra. The corner-sharing octahedral tilt angles are 37°. Both Fe–S bond lengths are 2.32 Å. All Fe–Br bond lengths are 2.46 Å. Bi3+ is bonded in a 8-coordinate geometry to five S2- and three equivalent Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.11 Å. There are one shorter (3.16 Å) and two longer (3.48 Å) Bi–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Fe2+ and two equivalent Bi3+ atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Fe2+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GaBiS5 by Materials Project

Ba2GaBiS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.47 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent BiS6 octahedra and an edgeedge with one BiS6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–S bond distances ranging from 2.24–2.33 Å. Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with two equivalent BiS6 octahedra, and an edgeedge with one GaS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.57–3.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Bi3+ atom to form distorted corner-sharing SBa4Bi square pyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ga3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3Bi2O9 by Materials Project

U3Bi2O9 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.21–2.42 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.33 Å) U–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OU2Bi2 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OU4 tetrahedra and edges with five OU2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OU2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiC2O5 by Materials Project

C2BiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+3.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C+3.50+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YFe6Bi(BO3)8 by Materials Project

YFe6Bi(BO3)8 is Calcite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–O bond distances ranging from 2.35–2.38 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one YO6 pentagonal pyramid and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one YO6 pentagonal pyramid and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent YO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are two shorter (1.99 Å) and four longer (2.05 Å) Fe–O bond lengths. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.45 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one B3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one B3+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YBiRu2O7 by Materials Project

YRu2BiO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Y–O bond distances ranging from 2.19–2.53 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent YO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent YO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are two shorter (2.28 Å) and six longer (2.53 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Ru4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ru4+ atoms to form distorted OY2Ru2 tetrahedra that share corners with six OY2Ru2 tetrahedra and an edgeedge with one OY2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc6BiO18 by Materials Project

Tc6BiO18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tc+5.50+ sites. In the first Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Tc–O bond distances ranging from 1.87–1.95 Å. In the second Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Tc–O bond distances ranging from 1.85–2.00 Å. In the third Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Tc–O bond distances ranging from 1.86–2.02 Å. In the fourth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Tc–O bond distances ranging from 1.87–2.05 Å. Bi3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Tc+5.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Tc+5.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2FeBiPbO6 by Materials Project

Sr2FePbBiO6 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.76 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 square pyramids that share a cornercorner with one PbO6 octahedra, a cornercorner with one BiO6 octahedra, and corners with four equivalent FeO6 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.91–2.65 Å. Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent PbO6 octahedra, a cornercorner with one FeO6 square pyramid, edges with four equivalent PbO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Pb–O bond distances ranging from 2.37–2.89 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one FeO6 square pyramid, edges with four equivalent PbO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–O bond distances ranging from 2.11–2.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Pb2+, and one Bi3+ atom to form a mixture of corner and edge-sharing OSrBiPb4 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to one Sr2+, one Pb2+, and four equivalent Bi3+ atoms to form OSrBi4Pb octahedra that share corners with five OSrBi4Pb octahedra and edges with eight OSrBiPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Pb2+ atom to form distorted OSr4FePb octahedra that share corners with five OSrBi4Pb octahedra and edges with eight OSrBiPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YBi3(Ru2O7)2 by Materials Project

YBi3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.17 Å) and six longer (2.54 Å) Y–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent YO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form corner-sharing OYBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Ru4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3V3BiO12 by Materials Project

Sr3V3BiO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.18 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.48 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one V5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Sr2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+, one V5+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one V5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAlBiO5 by Materials Project

MnAlBiO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AlO5 trigonal bipyramids and edges with two equivalent MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.84 Å) and four longer (1.90 Å) Al–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mn4+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn4+, one Al3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2BiS4 by Materials Project

Eu2BiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.94–3.43 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with three equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with four equivalent EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–49°. There are a spread of Eu–S bond distances ranging from 2.85–3.03 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent EuS7 pentagonal bipyramids, edges with four equivalent BiS6 octahedra, and edges with two equivalent EuS7 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.67–3.04 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Eu+2.50+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to four Eu+2.50+ and one Bi3+ atom to form distorted SEu4Bi trigonal bipyramids that share corners with three equivalent SEu3Bi3 octahedra, corners with six equivalent SEu5 square pyramids, edges with three equivalent SEu3Bi3 octahedra, edges with two equivalent SEu5 square pyramids, and edges with two equivalent SEu4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–30°. In the third S2- site, S2- is bonded to five Eu+2.50+ atoms to form distorted SEu5 square pyramids that share corners with four equivalent SEu3Bi3 octahedra, corners with six equivalent SEu4Bi trigonal bipyramids, edges with four equivalent SEu5 square pyramids, edges with two equivalent SEu4Bi trigonal bipyramids, and a faceface with one SEu3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. In the fourth S2- site, S2- is bonded to three Eu+2.50+ and three equivalent Bi3+ atoms to form SEu3Bi3 octahedra that share corners with four equivalent SEu5 square pyramids, corners with three equivalent SEu4Bi trigonal bipyramids, edges with four equivalent SEu3Bi3 octahedra, edges with three equivalent SEu4Bi trigonal bipyramids, and a faceface with one SEu5 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlGa2Bi(BO3)4 by Materials Project

BiAlGa2(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share an edgeedge with one GaO6 octahedra and an edgeedge with one AlO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.04 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent GaO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 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 (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.44 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmBiS3 by Materials Project

SmBiS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing SmS7 pentagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.74–2.97 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sm3+ and three equivalent Bi3+ atoms to form distorted SSm2Bi3 square pyramids that share corners with four equivalent SSm2Bi2 trigonal pyramids, edges with four equivalent SSm2Bi3 square pyramids, and edges with three equivalent SSm2Bi2 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent Sm3+ and two equivalent Bi3+ atoms to form distorted SSm2Bi2 trigonal pyramids that share corners with four equivalent SSm2Bi3 square pyramids, corners with four equivalent SSm2Bi2 trigonal pyramids, and edges with three equivalent SSm2Bi3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg30BiO32 by Materials Project

KMg30BiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.21 Å) and four longer (2.38 Å) K–O bond lengths. 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 equivalent KO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.95–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.00–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.20 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.32 Å) Bi–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Bi octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form OMg5Bi octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of O–Mg bond distances ranging from 1.95–2.19 Å. In the sixth O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.22 Å) and two longer (2.26 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to one K1+, four equivalent Mg2+, and one Bi3+ atom to form OKMg4Bi octahedra that share corners with six OKMg4Bi octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OKMg4Bi octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗