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DOE OSTI2020

Materials Data on Fe3Co(BiO3)4 by Materials Project

Fe3Co(BiO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 FeO6 octahedra and corners with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 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 7–24°. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Fe–O bond distances ranging from 1.94–2.38 Å. Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Co–O bond distances ranging from 1.87–2.42 Å. There are four 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 2.26–2.85 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 2.25–2.93 Å. In the third 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 2.22–2.92 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 2.22–2.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Fe3+, one Co3+, and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two 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 3-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Fe(BiO3)5 by Materials Project

Bi5Ti3FeO15 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. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ti–O bond distances ranging from 1.83–2.16 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 1.78–2.24 Å. In the third 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 1.79–2.25 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.98 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.97 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.96 Å. In the fourth 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 2.21–3.01 Å. In the fifth 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 2.21–3.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe3+, and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe3+, and three equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe3(BiO3)4 by Materials Project

MnFe3(BiO3)4 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 27–31°. There are a spread of Mn–O bond distances ranging from 1.95–2.29 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 25–31°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 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 26–29°. There are a spread of Fe–O bond distances ranging from 2.00–2.15 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 25–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.22 Å. 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 a spread of Bi–O bond distances ranging from 2.28–2.53 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 2.29–2.57 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 2.32–2.51 Å. In the fourth 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 2.34–2.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. 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 one Mn3+, one Fe3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. 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 Mn3+, one Fe3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mn3+, one Fe3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5NO10 by Materials Project

Bi5O7NO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five 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 2.14–3.01 Å. In the second 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 2.24–2.40 Å. In the third 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 2.17–3.03 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.84 Å. In the fifth 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 2.15–2.46 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBi5PbS9 by Materials Project

CuPbBi5S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.44 Å) Cu–S bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.57 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.46 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.38 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.42 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–3.01 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.71–3.47 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the second S2- site, S2- is bonded to five Bi3+ atoms to form distorted edge-sharing SBi5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and five Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the seventh S2- site, S2- is bonded to one Cu1+, one Pb2+, and four Bi3+ atoms to form distorted SCuBi4Pb octahedra that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Bi4Pb4S13 by Materials Project

In2Pb4Bi4S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four BiS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 71–73°. There are a spread of In–S bond distances ranging from 2.48–2.54 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent BiS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.58 Å) and four longer (2.76 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent BiS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.55 Å) and four longer (2.77 Å) In–S bond lengths. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.95–3.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.01–3.29 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.26 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.39 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 a cornercorner with one BiS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–S bond distances ranging from 2.73–3.08 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–S bond distances ranging from 2.77–3.00 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–S bond distances ranging from 2.69–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–S bond distances ranging from 2.69–3.10 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted SIn2Bi3 square pyramids that share corners with two equivalent SIn2Bi3 square pyramids, a cornercorner with one SIn2Bi2 tetrahedra, and edges with five SIn2Bi3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the seventh S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share corners with two equivalent SIn2Bi2 tetrahedra, corners with two equivalent SBiPb4 trigonal bipyramids, edges with four SIn2Bi3 square pyramids, and an edgeedge with one SBiPb4 trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the ninth S2- site, S2- is bonded to two equivalent In3+ and two Bi3+ atoms to form SIn2Bi2 tetrahedra that share corners with four SIn2Bi3 square pyramids and corners with two equivalent SIn2Bi2 tetrahedra. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the eleventh S2- site, S2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SBiPb4 trigonal bipyramids that share corners with four SBi3Pb2 square pyramids, an edgeedge with one SBi3Pb2 square pyramid, and edges with two equivalent SBiPb4 trigonal bipyramids. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms. In the thirteenth S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form SIn2Bi3 square pyramids that share corners with two equivalent SIn2Bi3 square pyramids, a cornercorner with one SIn2Bi2 tetrahedra, corners with two equivalent SBiPb4 trigonal bipyramids, and edges with three equivalent SIn2Bi3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Bi4O11 by Materials Project

Bi4V2O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.95 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 2.18–2.78 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.53 Å. In the fourth 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 2.12–3.00 Å. There are eleven 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 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two 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 2-coordinate geometry to one V5+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbBi5O9 by Materials Project

TbBi5O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with two equivalent BiO5 trigonal bipyramids, edges with two equivalent TbO7 hexagonal pyramids, and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Tb–O bond distances ranging from 2.36–2.42 Å. There are five 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 2.21–2.45 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 2.28–2.74 Å. In the third 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 2.27–3.09 Å. In the fourth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two equivalent BiO4 trigonal pyramids and an edgeedge with one TbO7 hexagonal pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.33 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent TbO7 hexagonal pyramids and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Tb3+ and two Bi3+ atoms to form OTb2Bi2 tetrahedra that share corners with seven OTb2Bi2 tetrahedra and edges with four OTbBi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Tb3+ and three Bi3+ atoms to form distorted OTbBi3 tetrahedra that share corners with six OTbBi3 tetrahedra and edges with five OTb2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Tb3+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with five OTb2Bi2 tetrahedra and edges with two equivalent OTbBi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Tb3+ and three Bi3+ atoms to form distorted OTbBi3 tetrahedra that share corners with three OTbBi3 tetrahedra and edges with three OTb2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded to one Tb3+ and three Bi3+ atoms to form OTbBi3 tetrahedra that share corners with eleven OTb2Bi2 tetrahedra and edges with two OTbBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBi5O9 by Materials Project

LaBi5O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.79 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.96 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.51 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.97 Å. In the fourth 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 2.24–2.58 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.85 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 tetrahedra that share corners with six OLaBi3 tetrahedra and edges with three OLa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two Bi3+ atoms to form distorted OLa2Bi2 tetrahedra that share corners with eleven OLaBi3 tetrahedra, edges with five OLaBi3 tetrahedra, and an edgeedge with one OBi4 trigonal pyramid. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 trigonal pyramids that share corners with seven OLaBi3 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, and edges with three OLaBi3 tetrahedra. In the fourth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 tetrahedra that share corners with ten OLaBi3 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, and edges with four OLaBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the sixth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 tetrahedra that share corners with six OLaBi3 tetrahedra, corners with four equivalent OBi4 trigonal pyramids, and edges with three OLaBi3 tetrahedra. In the seventh O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form OLaBi3 tetrahedra that share corners with ten OLaBi3 tetrahedra, edges with four OLaBi3 tetrahedra, and edges with two equivalent OBi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to two equivalent La3+ and two Bi3+ atoms to form OLa2Bi2 tetrahedra that share corners with eleven OLa2Bi2 tetrahedra, a cornercorner with one OBi4 trigonal pyramid, and edges with five OLaBi3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Rh8O27 by Materials Project

Rh8Bi8O27 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Rh+3.75+ sites. In the first Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.05 Å. In the second Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with six equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are three shorter (2.00 Å) and three longer (2.06 Å) Rh–O bond lengths. In the third Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.05 Å. In the fourth Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.02 Å) and three longer (2.03 Å) Rh–O bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent BiO7 hexagonal pyramids and edges with six equivalent RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.52 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids, edges with two equivalent BiO7 hexagonal pyramids, and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.53 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.54 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Rh+3.75+ and two equivalent Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.75+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share a cornercorner with one OBi4 tetrahedra and edges with six OBi2Rh2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.75+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to two Rh+3.75+ and two equivalent Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.75+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with seven OBi4 tetrahedra and edges with three equivalent OBi2Rh2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.75+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Rh+3.75+ and two Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.75+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Bi2B2O7 by Materials Project

Li2B2Bi2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid, corners with two equivalent BiO5 square pyramids, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one BiO7 pentagonal bipyramid, and edges with two equivalent BiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.17 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. 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 1.38–1.40 Å. There are four 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 2.16–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one BiO5 square pyramid, corners with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.22–2.56 Å. In the third Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two equivalent BiO5 square pyramids, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.37–2.86 Å. In the fourth 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 2.20–2.82 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and two Bi3+ atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Bi4Pb4Se13 by Materials Project

In2Pb4Bi4Se13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four BiSe6 octahedra and corners with two equivalent InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–74°. There are a spread of In–Se bond distances ranging from 2.61–2.67 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent BiSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with six BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.68 Å) and four longer (2.90 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent BiSe6 octahedra, corners with four equivalent PbSe7 pentagonal bipyramids, edges with two equivalent InSe6 octahedra, and edges with six BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.69 Å) and four longer (2.89 Å) In–Se bond lengths. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.10–3.69 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.11–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.17–3.57 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with two equivalent InSe6 octahedra, corners with six BiSe6 octahedra, edges with four BiSe6 octahedra, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–69°. There are a spread of Pb–Se bond distances ranging from 2.97–3.47 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one BiSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, corners with two equivalent InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, edges with four BiSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–Se bond distances ranging from 2.90–3.10 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, an edgeedge with one InSe6 octahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Bi–Se bond distances ranging from 2.82–3.18 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent InSe6 octahedra, an edgeedge with one InSe6 octahedra, edges with four BiSe6 octahedra, and edges with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Se bond distances ranging from 2.83–3.20 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one BiSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, corners with two equivalent InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, edges with four BiSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–Se bond distances ranging from 2.84–3.21 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SeBiPb4 trigonal bipyramids that share corners with four SeBi3Pb2 square pyramids, an edgeedge with one SeBi3Pb2 square pyramid, and edges with two equivalent SeBiPb4 trigonal bipyramids. In the third Se2- site, Se2- is bonded to two equivalent In3+, one Pb2+, and three Bi3+ atoms to form distorted SeIn2Bi3Pb square pyramids that share corners with two equivalent SeIn2Bi3Pb square pyramids, a cornercorner with one SeIn2Bi2 tetrahedra, and edges with seven SeBi3Pb2 square pyramids. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SeBi3Pb2 square pyramids that share a cornercorner with one SeBiPb4 square pyramid, corners with two equivalent SeIn2Bi2 tetrahedra, corners with two equivalent SeBiPb4 trigonal bipyramids, edges with four SeBi3Pb2 square pyramids, and an edgeedge with one SeBiPb4 trigonal bipyramid. In the tenth Se2- site, Se2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SeBiPb4 square pyramids that share a cornercorner with one SeBi3Pb2 square pyramid and edges with four SeBiPb4 square pyramids. In the eleventh Se2- site, Se2- is bonded to two equivalent In3+ and three Bi3+ atoms to form SeIn2Bi3 square pyramids that share corners with two equivalent SeIn2Bi3 square pyramids, a cornercorner with one SeIn2Bi2 tetrahedra, corners with two equivalent SeBiPb4 trigonal bipyramids, and edges with three equivalent SeIn2Bi3 square pyramids. In the twelfth Se2- site, Se2- is bonded to two equivalent In3+ and two Bi3+ atoms to form distorted SeIn2Bi2 tetrahedra that share corners with four SeBi3Pb2 square pyramids and corners with two equivalent SeIn2Bi2 tetrahedra. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Bi6O13 by Materials Project

Ca4Bi6O13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four equivalent CaO7 pentagonal bipyramids, a cornercorner with one BiO5 square pyramid, edges with two equivalent CaO7 pentagonal bipyramids, edges with two BiO5 square pyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.55 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four equivalent CaO7 pentagonal bipyramids, a cornercorner with one BiO5 square pyramid, edges with two equivalent CaO7 pentagonal bipyramids, edges with two BiO5 square pyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.55 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent CaO7 pentagonal bipyramids and edges with four CaO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.41 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent CaO7 pentagonal bipyramids and edges with four CaO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.45 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.10 Å. In the fourth 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 2.14–2.84 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.12 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with four equivalent OCa4Bi square pyramids, corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two equivalent OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two equivalent OCa4Bi square pyramids, edges with two equivalent OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi square pyramids that share corners with four equivalent OCa4Bi trigonal bipyramids, corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two equivalent OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 trigonal pyramids that share a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa4Bi square pyramid, and edges with two OCa4Bi trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 trigonal pyramids that share a cornercorner with one OCa4Bi square pyramid, a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa4Bi square pyramid, and edges with two OCa4Bi trigonal bipyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Bi4O11 by Materials Project

Bi4Ta2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one BiO6 pentagonal pyramid, an edgeedge with one BiO7 pentagonal bipyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Ta–O bond distances ranging from 1.93–2.11 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, an edgeedge with one TaO6 octahedra, edges with two equivalent BiO7 pentagonal bipyramids, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.35–2.69 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 2.33–2.58 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 2.11–2.69 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, edges with two TaO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Bi–O bond distances ranging from 2.13–2.72 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with six OTaBi3 tetrahedra and edges with two OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to one Ta5+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OTaBi3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5IO7 by Materials Project

Bi5O7I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.30 Å. There are two shorter (3.96 Å) and two longer (3.98 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.95 Å. Both Bi–I bond lengths are 3.87 Å. In the fourth 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 2.14–2.77 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.28 Å. Both Bi–I bond lengths are 3.85 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 2-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two equivalent I1- atoms. There are one shorter (3.86 Å) and one longer (4.08 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.99 Å. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and one I1- atom. The O–I bond length is 4.00 Å. I1- is bonded in a 5-coordinate geometry to eight Bi3+, four O2-, and two equivalent I1- atoms. Both I–I bond lengths are 4.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2CO5 by Materials Project

Bi2O2CO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are four 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 2.30–2.71 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 2.31–2.89 Å. In the third 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 2.29–2.81 Å. In the fourth 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 2.30–2.95 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Bi2S3Cl2 by Materials Project

Ag2Bi2S3Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to two Ag1+, two S2-, and two Cl1- atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Ag–Ag bond lengths. There are one shorter (2.46 Å) and one longer (2.47 Å) Ag–S bond lengths. There are one shorter (2.93 Å) and one longer (2.94 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to two Ag1+, two S2-, and two Cl1- atoms. There are one shorter (3.05 Å) and one longer (3.08 Å) Ag–Ag bond lengths. Both Ag–S bond lengths are 2.46 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Ag–Cl bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to two Ag1+ and six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–3.44 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Ag1+ and six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–3.32 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.70 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.56 Å. In the second Bi3+ site, Bi3+ is bonded to three S2- and four Cl1- atoms to form distorted edge-sharing BiS3Cl4 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.65–2.71 Å. There are a spread of Bi–Cl bond distances ranging from 2.93–3.38 Å. In the third Bi3+ site, Bi3+ is bonded to three S2- and four Cl1- atoms to form distorted edge-sharing BiS3Cl4 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.64–2.70 Å. There are a spread of Bi–Cl bond distances ranging from 2.93–3.42 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.69 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.54 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two Bi3+ atoms to form distorted corner-sharing SAg2Bi2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the sixth S2- site, S2- is bonded to two Ag1+ and two Bi3+ atoms to form distorted corner-sharing SAg2Bi2 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ag1+ and four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Ag1+ and four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ag1+ and four Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Ag1+ and four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Bi(PO4)2 by Materials Project

Na3Bi(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.55 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.57 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.01 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.81 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.02 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 2.32–2.91 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 2.32–2.94 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Bi3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗