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DOE OSTI2020

Materials Data on LiSi3BiO8 by Materials Project

LiSi3BiO8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.82–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.80–2.11 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.57–1.71 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There is two shorter (1.61 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.81 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBiB2O5 by Materials Project

LiB2BiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. 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 1.37–1.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one B3+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBiF5 by Materials Project

CaBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four BiF6 octahedra, edges with two BiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Ca–F bond distances ranging from 2.21–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four BiF6 octahedra, edges with two BiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of Ca–F bond distances ranging from 2.22–2.81 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Bi–F bond distances ranging from 2.24–2.32 Å. In the second Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Bi–F bond distances ranging from 2.23–2.32 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two Bi3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two Bi3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMn4(BiO4)3 by Materials Project

LaMn4(BiO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.68 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.69 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.66 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Mn3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Mn3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Mn3+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Mn3+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBi6(PO8)2 by Materials Project

Bi6TiP2O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–3.07 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4(SeS)3 by Materials Project

Bi4(SeS)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three Se2- and four S2- atoms. There are one shorter (2.75 Å) and two longer (3.11 Å) Bi–Se bond lengths. There are two shorter (2.77 Å) and two longer (3.52 Å) Bi–S bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent S2- atoms. There are a spread of Bi–Se bond distances ranging from 2.75–3.10 Å. Both Bi–S bond lengths are 3.48 Å. In the third Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form distorted edge-sharing BiSe2S4 octahedra. Both Bi–Se bond lengths are 3.14 Å. There are a spread of Bi–S bond distances ranging from 2.71–3.02 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four Se2- and three S2- atoms. There are a spread of Bi–Se bond distances ranging from 2.88–3.53 Å. There are two shorter (2.71 Å) and one longer (2.99 Å) Bi–S bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the second Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the third Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFe2Bi2PbO9 by Materials Project

TiFe2PbBi2O9 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are three shorter (1.88 Å) and three longer (2.16 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are three shorter (1.88 Å) and three longer (2.19 Å) Ti–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three shorter (1.98 Å) and three longer (2.16 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are three shorter (1.99 Å) and three longer (2.13 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are three shorter (2.01 Å) and three longer (2.12 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are three shorter (1.97 Å) and three longer (2.17 Å) Fe–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.56 Å) and three longer (2.63 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (2.63 Å) Pb–O bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.56 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.60 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.57 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.64 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Bi7S12 by Materials Project

Ag3Bi7S12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with six equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.54 Å) and four longer (2.90 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with five BiS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ag–S bond distances ranging from 2.63–3.05 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with three equivalent AgS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Bi–S bond distances ranging from 2.77–2.98 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are two shorter (2.81 Å) and four longer (2.87 Å) Bi–S bond lengths. In the third Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–65°. There are a spread of Bi–S bond distances ranging from 2.63–2.85 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. There are a spread of Bi–S bond distances ranging from 2.66–3.00 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second S2- site, S2- is bonded to one Ag1+ and four Bi3+ atoms to form SAgBi4 square pyramids that share corners with three SAg3Bi3 octahedra, corners with two equivalent SAgBi3 tetrahedra, edges with five SAg3Bi3 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the third S2- site, S2- is bonded to one Ag1+ and three Bi3+ atoms to form distorted SAgBi3 tetrahedra that share a cornercorner with one SAg2Bi4 octahedra, corners with six SAgBi4 square pyramids, corners with three equivalent SAgBi3 tetrahedra, and edges with three equivalent SAg2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to three equivalent Ag1+ and three Bi3+ atoms to form SAg3Bi3 octahedra that share corners with four SAg3Bi3 octahedra, a cornercorner with one SAgBi4 square pyramid, edges with ten SAg3Bi3 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi3+ atoms to form SAg2Bi4 octahedra that share corners with three SAg3Bi3 octahedra, corners with two equivalent SAgBi4 square pyramids, a cornercorner with one SAgBi3 tetrahedra, edges with seven SAg3Bi3 octahedra, and edges with three equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form distorted SAg2Bi3 square pyramids that share corners with two equivalent SAg2Bi3 square pyramids, corners with four equivalent SAgBi3 tetrahedra, edges with five equivalent SAg2Bi3 square pyramids, and edges with three equivalent SAgBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaFe4(BiO4)3 by Materials Project

LaFe4(BiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.78 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.80 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Fe3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Fe3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Fe3+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one La3+, two equivalent Fe3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4(TeSe)3 by Materials Project

Bi4(TeSe)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to one Te2- and five Se2- atoms to form BiTeSe5 octahedra that share corners with three equivalent BiTe3Se3 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Bi–Te bond length is 3.10 Å. There are a spread of Bi–Se bond distances ranging from 2.91–3.12 Å. In the second Bi3+ site, Bi3+ is bonded to two equivalent Te2- and four Se2- atoms to form BiTe2Se4 octahedra that share corners with three equivalent BiTe3Se3 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. Both Bi–Te bond lengths are 3.07 Å. There are a spread of Bi–Se bond distances ranging from 2.88–3.14 Å. In the third Bi3+ site, Bi3+ is bonded to three Te2- and three Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent BiTe2Se4 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.07 Å. There are two shorter (3.11 Å) and one longer (3.12 Å) Bi–Se bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to three Te2- and three Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.06 Å) and one longer (3.07 Å) Bi–Te bond lengths. There are one shorter (3.13 Å) and two longer (3.15 Å) Bi–Se bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Bi3+ and one Se2- atom. The Te–Se bond length is 4.08 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Bi3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMnFe3(BiO4)3 by Materials Project

LaMnFe3(BiO4)3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.84 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Mn–O bond distances ranging from 1.98–2.23 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.87 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mn3+, one Fe3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Mn3+, one Fe3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Mn3+, one Fe3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4(TeS)3 by Materials Project

Bi4(TeS)3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi4(TeS)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.04 Å. All Bi–S bond lengths are 3.04 Å. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form BiTe3S3 octahedra that share corners with three equivalent BiS6 octahedra and edges with nine BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.04 Å. All Bi–S bond lengths are 3.03 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.79 Å) and three longer (3.02 Å) Bi–S bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.05 Å. All Bi–S bond lengths are 3.00 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent S2- atoms. All Te–S bond lengths are 4.01 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Bi3+ atoms to form edge-sharing SBi6 octahedra. In the second S2- site, S2- is bonded to six Bi3+ atoms to form edge-sharing SBi6 octahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.91 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.46 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdFe4(BiO4)3 by Materials Project

GdFe4(BiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.69 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.74 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+, two equivalent Fe3+, and one Bi3+ atom to form distorted corner-sharing OGdFe2Bi tetrahedra. In the second O2- site, O2- is bonded to one Gd3+, two equivalent Fe3+, and one Bi3+ atom to form distorted corner-sharing OGdFe2Bi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Fe3+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Fe3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4(TeSe)3 by Materials Project

Bi4(TeSe)3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi4(TeSe)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent BiTe3Se3 octahedra, corners with three equivalent TeBi3Se3 octahedra, edges with three equivalent TeBi3Se3 octahedra, and edges with nine BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are three shorter (2.91 Å) and three longer (3.11 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.11 Å. In the third Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.13 Å. In the fourth Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.12 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Se2- atoms to form distorted TeBi3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeBi6 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeBi6 octahedra, and edges with six equivalent TeBi3Se3 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. All Te–Se bond lengths are 3.99 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three equivalent TeBi3Se3 octahedra, edges with three equivalent TeBi3Se3 octahedra, and edges with six equivalent SeBi6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Sb(WO6)2 by Materials Project

Bi3Sb(WO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of W–O bond distances ranging from 1.87–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of W–O bond distances ranging from 1.86–2.08 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.63 Å. Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Bi3+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Bi3+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the ninth O2- site, O2- is bonded to three Bi3+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBi3Sb tetrahedra. In the tenth O2- site, O2- is bonded to three Bi3+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBi3Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Sb3+ atom. In the twelfth O2- site, O2- is bonded to three Bi3+ and one Sb3+ atom to form distorted edge-sharing OBi3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Te4O11 by Materials Project

Bi2Te4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.95 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.77 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.37 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.93 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.47 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.73 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Bi3+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3SbO7 by Materials Project

Bi3SbO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.78 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.10 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.59 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗