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DOE OSTI2020

Materials Data on Sr3MnBiO6 by Materials Project

Sr3MnBiO6 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 to six O2- atoms to form SrO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent SrO6 octahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Sr–O bond distances ranging from 2.34–2.75 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent SrO6 octahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Sr–O bond distances ranging from 2.34–2.76 Å. In the third 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 2.65–2.91 Å. In the fourth 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 2.65–2.78 Å. In the fifth 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 2.66–2.77 Å. In the sixth 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 2.64–2.87 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SrO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–2.55 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SrO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–2.60 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and one Bi3+ atom to form distorted OSr4Bi square pyramids that share corners with three OSr4Mn2 octahedra, corners with two equivalent OSr4Bi square pyramids, edges with two equivalent OSr5Mn octahedra, and edges with two equivalent OSr4Bi square pyramids. The corner-sharing octahedra tilt angles range from 11–52°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to five Sr2+ and one Mn3+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, a cornercorner with one OSr4Bi square pyramid, edges with two equivalent OSr4Bi square pyramids, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 19–53°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with six OSr4Mn2 octahedra, corners with two OSr4Bi square pyramids, edges with two equivalent OSr4Mn2 octahedra, and faces with two OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with six OSr4Mn2 octahedra, corners with two OSr4Bi square pyramids, edges with two equivalent OSr4Mn2 octahedra, and faces with two OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the tenth O2- site, O2- is bonded to four Sr2+ and one Bi3+ atom to form distorted OSr4Bi square pyramids that share corners with three OSr4Mn2 octahedra, corners with two equivalent OSr4Bi square pyramids, edges with two equivalent OSr5Mn octahedra, and edges with two equivalent OSr4Bi square pyramids. The corner-sharing octahedra tilt angles range from 11–52°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Mn3+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, a cornercorner with one OSr4Bi square pyramid, edges with two equivalent OSr4Bi square pyramids, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 18–53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Bi2Cl9 by Materials Project

Cs3Bi2Cl9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, a cornercorner with one BiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with six BiCl6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–Cl bond distances ranging from 3.72–4.20 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five BiCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.79–3.99 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with two equivalent BiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four BiCl6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Cs–Cl bond distances ranging from 3.79–4.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with three equivalent BiCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Cl bond distances ranging from 2.59–2.90 Å. In the second Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with three CsCl12 cuboctahedra, corners with three equivalent BiCl6 octahedra, and faces with seven CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Cl bond distances ranging from 2.62–2.89 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScMn3(BiO3)4 by Materials Project

ScMn3(BiO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Sc–O bond distances ranging from 2.04–2.20 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 18–30°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent ScO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. There are two 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 2.25–2.89 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 2.22–2.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one Mn3+, and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one Mn3+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded to one Sc3+, one Mn3+, and two Bi3+ atoms to form distorted corner-sharing OScMnBi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3PbWClO8 by Materials Project

PbBi3WO8Cl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of W–O bond distances ranging from 1.85–2.02 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.97 Å) Pb–O bond lengths. 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 four shorter (2.40 Å) and four longer (2.85 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–Cl bond lengths are 3.32 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.22 Å. All Bi–Cl bond lengths are 3.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 8-coordinate geometry to eight Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi(IrO4)3 by Materials Project

Ba4Bi(IrO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.46 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.21 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.15 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.19 Å. In the sixth 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 2.79–3.20 Å. There are five inequivalent Ir+4.33+ sites. In the first Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Ir–O bond lengths. In the second Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ir–O bond distances ranging from 1.98–2.08 Å. In the third Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Ir–O bond distances ranging from 1.98–2.08 Å. In the fourth Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.03–2.05 Å. In the fifth Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Ir–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Bi–O bond distances ranging from 2.29–2.33 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are four shorter (2.29 Å) and two longer (2.35 Å) Bi–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir+4.33+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir+4.33+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ir+4.33+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir+4.33+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ir+4.33+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir+4.33+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTiFe3(BiO4)3 by Materials Project

BaTiFe3(BiO4)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.71–3.11 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are three shorter (1.87 Å) and three longer (2.19 Å) Ti–O bond lengths. 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 six FeO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are three shorter (1.99 Å) and three longer (2.14 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 three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are three shorter (1.97 Å) and three longer (2.15 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, corners with three equivalent FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are three shorter (2.02 Å) and three longer (2.11 Å) Fe–O bond lengths. 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 three shorter (2.33 Å) and three longer (2.53 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 (2.59 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 (2.56 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ti4+, one Fe3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, one Fe3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTi4Bi4O15 by Materials Project

SrBi4Ti4O15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.04 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ti–O bond distances ranging from 1.83–2.14 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.37 Å. There are two 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 2.26–2.63 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 2.23–2.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ti4+, and one Bi3+ atom. 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 in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBi8(Br5O4)2 by Materials Project

CdBi8(O4Br5)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CdBi8(O4Br5)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Br1- atoms to form corner-sharing CdBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.79 Å) and two longer (3.06 Å) Cd–Br bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Br bond lengths are 3.22 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.21 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.35 Å. There are two shorter (3.20 Å) and two longer (3.24 Å) Bi–Br bond lengths. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a linear geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu2BiS3 by Materials Project

KBiCu2S3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.84 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.90 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.30 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.39 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.46 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.65 Å. In the second Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–2.66 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Bi3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, two Cu1+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four K1+, two Cu1+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnBiO3 by Materials Project

BiMnO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 18–32°. There are a spread of Mn–O bond distances ranging from 1.99–2.17 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 27–36°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–36°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are two 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 2.27–2.78 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 2.27–2.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two Mn3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OMn2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTiFe4Bi4O15 by Materials Project

SrTiFe4Bi4O15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.20 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four FeO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.25 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.23 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ti4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ti4+, one Fe3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent Fe3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTiFe3(BiO4)3 by Materials Project

SrTiFe3(BiO4)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.53 Å) and three longer (2.67 Å) Sr–O bond lengths. 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 23–24°. There are three shorter (1.89 Å) and three longer (2.14 Å) Ti–O bond lengths. 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 TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are three shorter (1.98 Å) and three longer (2.14 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 three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are three shorter (2.02 Å) and three longer (2.11 Å) Fe–O bond lengths. 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 25–27°. There are three shorter (1.99 Å) and three longer (2.12 Å) Fe–O bond lengths. 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 three shorter (2.36 Å) and three longer (2.48 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 (2.31 Å) and three longer (2.51 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 (2.32 Å) and three longer (2.50 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 Sr2+, one Ti4+, one Fe3+, 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 distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ti4+, one Fe3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnBiO3 by Materials Project

BiMnO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. 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 18–31°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 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 18–31°. There are a spread of Mn–O bond distances ranging from 1.98–2.19 Å. There are two inequivalent Bi3+ sites. In the first 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 2.27–2.44 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 2.25–2.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(BiSe2)3 by Materials Project

InBiSe3Bi2Se3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Se3 sheets oriented in the (0, 0, 1) direction and three InBiSe3 sheets oriented in the (0, 0, 1) direction. In each Bi2Se3 sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.88 Å) and three longer (3.09 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.88 Å) and three longer (3.11 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In each InBiSe3 sheet, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.73 Å) and three longer (3.01 Å) In–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent InSe6 octahedra, edges with three equivalent InSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.88 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent In3+ and three equivalent Bi3+ atoms to form edge-sharing SeIn3Bi3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaFe(BiO3)2 by Materials Project

FeGa(BiO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.84–2.01 Å. There are two 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 2.26–2.79 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 2.27–2.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ga3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ga3+ and two Bi3+ atoms to form distorted corner-sharing OGa2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Ga3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Ga3+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBi8(Cl5O4)2 by Materials Project

CdBi8(O4Cl5)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CdBi8(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.76 Å) Cd–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.33 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Cl bond lengths are 3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.07 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiBiO3 by Materials Project

BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ni–O bond distances ranging from 2.05–2.27 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are four shorter (2.09 Å) and two longer (2.15 Å) Ni–O bond lengths. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ni–O bond distances ranging from 2.06–2.13 Å. There are two 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 2.20–2.81 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 2.12–2.37 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to two Ni3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONi2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ni3+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al7Cr(Bi2O9)2 by Materials Project

CrAl7(Bi2O9)2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is two shorter (1.89 Å) and four longer (1.97 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three AlO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three AlO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. There are two 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 2.18–2.92 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 2.19–2.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Al3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Al3+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Cr3+, one Al3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗