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DOE OSTI2020

Materials Data on CaCrBi12(Mo2O17)2 by Materials Project

CaCrBi12(Mo2O17)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.35 Å) Ca–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.68 Å) Cr–O bond length. There are six 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 2.22–3.05 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 2.17–3.09 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 2.16–2.97 Å. In the fourth 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 2.14–2.50 Å. In the fifth 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 2.19–3.02 Å. In the sixth 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 2.16–3.07 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Mo6+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Mo6+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Ag2Bi7Pb3S16 by Materials Project

Ag2Cu3Pb3Bi7S16 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with five BiS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ag–S bond distances ranging from 2.45–3.16 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with five BiS6 octahedra, edges with four equivalent AgS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ag–S bond distances ranging from 2.45–3.17 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.86 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two BiS6 octahedra, corners with four CuS4 trigonal pyramids, and edges with two equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 15–77°. There are a spread of Cu–S bond distances ranging from 2.28–2.94 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two BiS6 octahedra, corners with two equivalent PbS5 square pyramids, and corners with four CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–81°. There are a spread of Cu–S bond distances ranging from 2.29–2.72 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.93–3.04 Å. In the second Pb2+ site, Pb2+ is bonded to five S2- atoms to form distorted PbS5 square pyramids that share corners with three BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with two equivalent AgS6 octahedra, edges with three BiS6 octahedra, and edges with two equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–17°. There are one shorter (2.89 Å) and four longer (3.03 Å) Pb–S bond lengths. In the third 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 2.91–3.34 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.03 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, an edgeedge with one AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Bi–S bond distances ranging from 2.64–3.25 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, a cornercorner with one PbS5 square pyramid, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Bi–S bond distances ranging from 2.69–3.07 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share a cornercorner with one AgS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with two equivalent AgS6 octahedra, edges with four BiS6 octahedra, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Bi–S bond distances ranging from 2.66–3.19 Å. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with two equivalent PbS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, edges with two equivalent AgS6 octahedra, edges with four BiS6 octahedra, and an edgeedge with one PbS5 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–S bond distances ranging from 2.68–3.12 Å. In the sixth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Bi–S bond distances ranging from 2.76–2.99 Å. In the seventh Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, an edgeedge with one AgS6 octahedra, edges with seven BiS6 octahedra, and edges with two equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Bi–S bond distances ranging from 2.78–2.98 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with four SAg3Bi3 octahedra and edges with ten SBi5Pb octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ag1+, one Pb2+, and three Bi3+ atoms to form SAg2Bi3Pb octahedra that share corners with two equivalent SAg3Bi3 octahedra, corners with two equivalent SBi5 square pyramids, edges with five SAg2Bi3Pb octahedra, and edges with three equivalent SBi5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the seventh S2- site, S2- is bonded to three equivalent Ag1+ and three Bi3+ atoms to form distorted SAg3Bi3 octahedra that share corners with four SBi5Pb octahedra, a cornercorner with one SCu3Bi trigonal pyramid, and edges with ten SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 4°. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the ninth S2- site, S2- is bonded to three Cu1+ and one Bi3+ atom to form SCu3Bi trigonal pyramids that share a cornercorner with one SAg3Bi3 octahedra, corners with four SCu3Bi trigonal pyramids, and edges with two equivalent SCuBi3Pb2 octahedra. The corner-sharing octahedral tilt angles are 14°. In the tenth S2- site, S2- is bonded to three equivalent Ag1+ and three Bi3+ atoms to form distorted SAg3Bi3 octahedra that share corners with two equivalent SAg2Bi3Pb octahedra, corners with two equivalent SBi5 square pyramids, a cornercorner with one SCu3Bi trigonal pyramid, edges with seven SAg2Bi3Pb octahedra, and an edgeedge with one SBi5 square pyramid. The corner-sharing octahedral tilt angles are 4°. In the eleventh S2- site, S2- is bonded to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms to form distorted SCuBi3Pb2 octahedra that share a cornercorner with one SAg2Bi3Pb octahedra, a cornercorner with one SCu3Bi trigonal pyramid, edges with six SBi5Pb octahedra, and edges with two equivalent SCu3Bi trigonal pyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth S2- site, S2- is bonded to three Cu1+ and one Bi3+ atom to form distorted SCu3Bi trigonal pyramids that share corners with two SAg3Bi3 octahedra and corners with four SCu3Bi trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–93°. In the thirteenth S2- site, S2- is bonded to two equivalent Ag1+, one Pb2+, and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing SAg2Bi3Pb octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the fifteenth S2- site, S2- is bonded to five Bi3+ atoms to form SBi5 square pyramids that share corners with four SAg3Bi3 octahedra, edges with four SAg3Bi3 octahedra, and edges with four equivalent SBi5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Fe(BiO3)6 by Materials Project

Nb3Fe(BiO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Nb–O bond distances ranging from 1.88–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Nb–O bond distances ranging from 1.88–2.28 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.40 Å. Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.38 Å. There are six 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 2.22–2.64 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 2.19–2.68 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 2.23–2.76 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 2.22–2.58 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.79 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.78 Å. There are eighteen 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 to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Nb5+, one Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nb5+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Fe3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+, one Fe3+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, one Fe3+, and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, one Fe3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Bi6WO18 by Materials Project

Bi6Ti3WO18 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 Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Ti–O bond distances ranging from 1.81–2.25 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 1.79–2.38 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 1.78–2.48 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of W–O bond distances ranging from 1.88–2.10 Å. There are six 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 2.22–2.64 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 2.23–2.72 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 2.24–2.67 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 2.23–2.65 Å. In the fifth 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 2.25–2.82 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.81 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one W6+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one W6+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one W6+, and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one W6+, and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one W6+, and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBi12Mo5O34 by Materials Project

BaMo5Bi12O34 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.06 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.81 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are six 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 2.14–2.54 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 2.15–3.07 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 2.19–2.88 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 2.17–2.95 Å. In the fifth 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 2.22–3.13 Å. In the sixth 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 2.20–2.71 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Mo6+, and two Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi8Se13 by Materials Project

Rb2Bi8Se13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–3.90 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of Bi–Se bond distances ranging from 2.73–3.00 Å. 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 7°. There are a spread of Bi–Se bond distances ranging from 2.84–3.16 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Bi–Se bond distances ranging from 2.93–3.06 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Bi–Se bond distances ranging from 2.78–3.23 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, and edges with five BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Bi–Se bond distances ranging from 2.76–3.29 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Bi–Se bond distances ranging from 2.81–3.27 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Bi–Se bond distances ranging from 2.80–3.24 Å. In the eighth 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 8°. There are a spread of Bi–Se bond distances ranging from 2.80–3.13 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms to form SeBi5 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the fifth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 trigonal bipyramids that share corners with five SeRb2Bi4 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with three SeBi6 octahedra, and edges with two equivalent SeBi5 square pyramids. The corner-sharing octahedra tilt angles range from 7–32°. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Bi3+ atoms. In the seventh Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three SeRb2Bi4 octahedra, a cornercorner with one SeBi5 square pyramid, edges with nine SeBi6 octahedra, and edges with two equivalent SeRbBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the eighth Se2- site, Se2- is bonded to two equivalent Rb1+ and four Bi3+ atoms to form distorted SeRb2Bi4 octahedra that share corners with two equivalent SeBi6 octahedra, corners with four SeRbBi4 trigonal bipyramids, and edges with seven SeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the tenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with six SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the eleventh Se2- site, Se2- is bonded to two equivalent Rb1+ and three equivalent Bi3+ atoms to form distorted SeRb2Bi3 trigonal bipyramids that share a cornercorner with one SeRbBi4 trigonal bipyramid and edges with six SeRb2Bi3 trigonal bipyramids. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 trigonal bipyramids that share a cornercorner with one SeRb2Bi4 octahedra, corners with two equivalent SeBi5 square pyramids, corners with three SeRb2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeBi5 square pyramid, and edges with two equivalent SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Bi7(Pb2S9)2 by Materials Project

In3Bi7(Pb2S9)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one BiS6 octahedra and edges with six InS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of In–S bond distances ranging from 2.64–2.73 Å. In the second In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent BiS6 octahedra and edges with six InS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the third In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.83 Å. There are four inequivalent Pb2+ sites. In the first 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 2.97–3.45 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.91–3.70 Å. In the third 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 2.92–3.45 Å. In the fourth 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 2.94–3.20 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Bi–S bond distances ranging from 2.68–3.07 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–S bond distances ranging from 2.67–3.21 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.75–2.99 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three InS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. There are a spread of Bi–S bond distances ranging from 2.76–2.98 Å. In the fifth 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 2.76–3.45 Å. In the sixth Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Bi–S bond distances ranging from 2.69–3.12 Å. In the seventh Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Bi–S bond distances ranging from 2.72–3.06 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three In+2.33+ and one Bi3+ atom. In the second S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form distorted SBi5Pb square pyramids that share corners with two equivalent SBi6 octahedra, edges with five SBi5Pb octahedra, and edges with two equivalent SBi5Pb square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third S2- site, S2- is bonded to six Bi3+ atoms to form a mixture of corner and edge-sharing SBi6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.33+ and two equivalent 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 in a 5-coordinate geometry to three In+2.33+ and two Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent In+2.33+, two Pb2+, and one Bi3+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one In+2.33+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to three In+2.33+, two equivalent Pb2+, and one Bi3+ atom. In the eleventh S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form distorted SBi5Pb octahedra that share corners with two equivalent SBi6 octahedra, edges with three SBi5Pb octahedra, and edges with two equivalent SBi5Pb square pyramids. The corner-sharing octahedral tilt angles are 2°. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In+2.33+ and two equivalent Pb2+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Bi8Se13 by Materials Project

Cs2Bi8Se13 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.11 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.95 Å. There are eight 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 octahedra tilt angles range from 5–7°. There are a spread of Bi–Se bond distances ranging from 2.92–3.07 Å. 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 octahedra tilt angles range from 8–9°. There are a spread of Bi–Se bond distances ranging from 2.79–3.22 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Bi–Se bond distances ranging from 2.80–3.27 Å. In the fourth 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 9°. There are a spread of Bi–Se bond distances ranging from 2.79–3.13 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Bi–Se bond distances ranging from 2.84–3.19 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Bi–Se bond distances ranging from 2.79–3.29 Å. In the seventh Bi3+ site, Bi3+ is bonded to five Se2- atoms to form BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Bi–Se bond distances ranging from 2.73–2.99 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, and edges with five BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Bi–Se bond distances ranging from 2.75–3.29 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form distorted SeCsBi4 trigonal bipyramids that share corners with five SeCs2Bi4 octahedra, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with three SeBi6 octahedra, and edges with two equivalent SeBi5 square pyramids. The corner-sharing octahedra tilt angles range from 7–31°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Cs1+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeCs2Bi3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Cs1+ and four Bi3+ atoms to form distorted SeCs2Bi4 octahedra that share corners with two equivalent SeBi6 octahedra, corners with four SeCsBi4 trigonal bipyramids, and edges with seven SeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Bi3+ atoms. In the sixth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with six SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi3+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Bi3+ atoms. In the tenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three SeBi6 octahedra, a cornercorner with one SeBi5 square pyramid, edges with nine SeBi6 octahedra, and edges with two equivalent SeCsBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–9°. In the eleventh Se2- site, Se2- is bonded to five Bi3+ atoms to form SeBi5 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the thirteenth Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form distorted SeCsBi4 trigonal bipyramids that share a cornercorner with one SeCs2Bi4 octahedra, corners with two equivalent SeBi5 square pyramids, corners with three SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeBi5 square pyramid, and edges with two equivalent SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Bi8Se13 by Materials Project

K2Bi8Se13 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.96 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.20–3.88 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with four BiSe6 octahedra, an edgeedge with one BiSe6 octahedra, and edges with two equivalent BiSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–89°. There are a spread of Bi–Se bond distances ranging from 2.62–3.37 Å. 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 octahedra tilt angles range from 1–65°. There are a spread of Bi–Se bond distances ranging from 2.93–3.04 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Bi–Se bond distances ranging from 2.87–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, edges with nine BiSe6 octahedra, and an edgeedge with one BiSe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Bi–Se bond distances ranging from 2.83–3.24 Å. In the fifth 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 10°. There are a spread of Bi–Se bond distances ranging from 2.85–3.24 Å. In the sixth 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 10°. There are a spread of Bi–Se bond distances ranging from 2.85–3.14 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, and edges with seven BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.79–3.31 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.87–3.50 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four K1+ and one Bi3+ atom to form distorted SeK4Bi square pyramids that share corners with two equivalent SeK2Bi3 square pyramids, corners with two equivalent SeK2Bi3 trigonal bipyramids, edges with two equivalent SeKBi5 octahedra, edges with three SeK4Bi square pyramids, and an edgeedge with one SeK2Bi3 trigonal bipyramid. In the second Se2- site, Se2- is bonded to two equivalent K1+ and three Bi3+ atoms to form distorted SeK2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeK4Bi square pyramids, corners with two equivalent SeK2Bi3 trigonal bipyramids, edges with four SeKBi5 octahedra, edges with three SeK4Bi square pyramids, and an edgeedge with one SeK2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the third Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeKBi5 octahedra, a cornercorner with one SeK2Bi3 square pyramid, edges with seven SeKBi5 octahedra, and edges with two equivalent SeK2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth Se2- site, Se2- is bonded to two equivalent K1+ and three Bi3+ atoms to form distorted SeK2Bi3 trigonal bipyramids that share corners with four SeBi6 octahedra, corners with four SeK4Bi square pyramids, an edgeedge with one SeBi6 octahedra, edges with two SeK4Bi square pyramids, and edges with two equivalent SeK2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–44°. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Bi3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Bi3+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeK2Bi3 trigonal bipyramids, edges with four equivalent SeBi6 octahedra, and an edgeedge with one SeK2Bi3 trigonal bipyramid. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirteenth Se2- site, Se2- is bonded to one K1+ and five Bi3+ atoms to form SeKBi5 octahedra that share corners with two equivalent SeBi6 octahedra, corners with two equivalent SeK2Bi3 trigonal bipyramids, edges with five SeKBi5 octahedra, and edges with four SeK4Bi square pyramids. The corner-sharing octahedral tilt angles are 5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnBi6P2O15 by Materials Project

Bi6ZnO7(PO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.90–2.12 Å. There are six 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 2.23–2.92 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 2.25–2.94 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 2.14–2.64 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.74 Å. In the fifth 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 2.22–2.88 Å. In the sixth 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 2.26–2.60 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 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. There are sixteen 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 3-coordinate geometry to one Zn2+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. 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 3-coordinate geometry to one Zn2+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two Bi3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.21–2.85 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 2.21–2.88 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 2.15–2.88 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 2.19–3.08 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 2.14–2.45 Å. In the sixth Bi3+ site, Bi3+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.39 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.59 Å. In the eighth 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 2.14–2.83 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one O2- atom. The O–O bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Bi2O5 by Materials Project

Ca2Bi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ca–O bond distances ranging from 2.26–2.75 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.66 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.87 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.44 Å. In the second 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 2.08–2.38 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 2.16–3.05 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 2.10–2.99 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.34 Å. In the sixth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.63 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share corners with two equivalent OCa3Bi tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with five OCa3Bi trigonal pyramids, an edgeedge with one OCaBi3 tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with two OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa3Bi trigonal pyramid. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with three OCa2Bi2 tetrahedra, corners with four OCa3Bi trigonal pyramids, and edges with two OCa3Bi trigonal pyramids. In the sixth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share corners with two OCa3Bi tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OCa3Bi trigonal pyramid. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with three OCa3Bi tetrahedra, corners with four OCa3Bi trigonal pyramids, and edges with two OCa2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share corners with three OCa3Bi tetrahedra, corners with three OCa2Bi2 trigonal pyramids, and edges with two equivalent OCa4Bi trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share a cornercorner with one OCa2Bi2 tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with six OCa2Bi2 trigonal pyramids, and edges with two OCa3Bi trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two OCa3Bi tetrahedra, corners with three OCa3Bi trigonal pyramids, an edgeedge with one OCa3Bi tetrahedra, an edgeedge with one OCa4Bi trigonal bipyramid, and edges with two equivalent OCa3Bi trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form OCa3Bi tetrahedra that share corners with two OCa2Bi2 tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with five OCa3Bi trigonal pyramids, an edgeedge with one OCa4Bi trigonal bipyramid, and an edgeedge with one OCa3Bi trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 tetrahedra that share corners with two OCa3Bi tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with five OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa3Bi trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12Rh12O41 by Materials Project

Rh12Bi12O41 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are five inequivalent Rh+3.83+ sites. In the first Rh+3.83+ site, Rh+3.83+ 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 50–51°. There are a spread of Rh–O bond distances ranging from 2.01–2.05 Å. In the second Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the third Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are five shorter (2.02 Å) and one longer (2.03 Å) Rh–O bond lengths. In the fourth Rh+3.83+ site, Rh+3.83+ 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 2.01–2.04 Å. In the fifth Rh+3.83+ site, Rh+3.83+ 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 50–51°. There are four shorter (2.02 Å) and two longer (2.03 Å) Rh–O bond lengths. There are five 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 BiO7 hexagonal pyramids and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.53 Å. In the second 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 2.27–2.56 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 2.25–2.54 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 2.27–2.56 Å. In the fifth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids, an edgeedge with one BiO7 hexagonal pyramid, and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two equivalent Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Rh+3.83+ and two equivalent Bi3+ atoms to form distorted edge-sharing OBi2Rh2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and an edgeedge with one OBi2Rh2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two equivalent Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Bi10O17 by Materials Project

Ca2Bi10O17 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca2Bi10O17 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.68 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.23 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 2.16–2.36 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.06–2.52 Å. In the fourth 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 2.24–2.75 Å. In the fifth 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 2.12–2.52 Å. In the sixth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.47 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.17 Å) Bi–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form OCaBi3 tetrahedra that share corners with nine OCa2Bi2 tetrahedra, edges with two equivalent OBi4 tetrahedra, and an edgeedge with one OCaBi3 trigonal pyramid. In the second O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 tetrahedra that share corners with six OCa2Bi2 tetrahedra, edges with three OCaBi3 tetrahedra, and an edgeedge with one OCaBi3 trigonal pyramid. In the ninth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with four equivalent OBi4 tetrahedra, corners with two equivalent OCaBi3 trigonal pyramids, and edges with three OCaBi3 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with five OCaBi3 tetrahedra, a cornercorner with one OCaBi3 trigonal pyramid, and edges with three OCa2Bi2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCaBi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Bi2C4SO16 by Materials Project

Na4C4Bi2SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 82–83°. There are a spread of Na–O bond distances ranging from 2.26–2.63 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–84°. There are a spread of Na–O bond distances ranging from 2.43–2.53 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–80°. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–81°. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–84°. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–82°. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–83°. There are a spread of Na–O bond distances ranging from 2.39–2.59 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–84°. There are a spread of Na–O bond distances ranging from 2.27–2.61 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–80°. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–85°. There are a spread of Na–O bond distances ranging from 2.26–2.67 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–81°. There are a spread of Na–O bond distances ranging from 2.38–2.58 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.42–2.53 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–85°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Na–O bond distances ranging from 2.43–2.51 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 83–84°. There are a spread of Na–O bond distances ranging from 2.26–2.63 Å. There are sixteen inequivalent C4+ sites. In the first 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. 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. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth 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. In the fifth 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. In the sixth 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. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.42 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.42 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.43 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.43 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with six NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with six NaO6 octahedra. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the seventeenth O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Mo2O15 by Materials Project

Bi6Mo2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.46 Å. There are six 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 2.26–2.93 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.87 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 2.12–2.99 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.09 Å. In the fifth 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 2.25–2.97 Å. In the sixth 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 2.26–2.88 Å. There are fifteen 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 3-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Bi2I9 by Materials Project

Rb3Bi2I9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.20 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.74–4.27 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.16 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.76–4.20 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.18 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Bi–I bond distances ranging from 2.99–3.30 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Bi–I bond distances ranging from 2.98–3.32 Å. In the third Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Bi–I bond distances ranging from 2.98–3.31 Å. In the fourth Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Bi–I bond distances ranging from 2.98–3.28 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the second I1- site, I1- is bonded to three Rb1+ and two Bi3+ atoms to form distorted IRb3Bi2 trigonal bipyramids that share corners with two equivalent IRb2Bi2 trigonal pyramids, an edgeedge with one IRb2Bi2 tetrahedra, and edges with two equivalent IRb3Bi2 trigonal bipyramids. In the third I1- site, I1- is bonded to two Rb1+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing IRb2Bi2 tetrahedra. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the tenth I1- site, I1- is bonded to two Rb1+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing IRb2Bi2 trigonal pyramids. In the eleventh I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the thirteenth I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifteenth I1- site, I1- is bonded to three Rb1+ and two Bi3+ atoms to form distorted IRb3Bi2 trigonal bipyramids that share corners with two equivalent IRb2Bi2 tetrahedra, edges with two equivalent IRb3Bi2 trigonal bipyramids, and an edgeedge with one IRb2Bi2 trigonal pyramid. In the sixteenth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the eighteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Bi7Se12 by Materials Project

Cs3Bi7Se12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.92 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.90 Å. There are seven 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 octahedra tilt angles range from 4–6°. There are a spread of Bi–Se bond distances ranging from 2.85–3.15 Å. 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 octahedra tilt angles range from 4–11°. There are a spread of Bi–Se bond distances ranging from 2.82–3.25 Å. In the third 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 6°. There are a spread of Bi–Se bond distances ranging from 2.85–3.13 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.82–3.25 Å. In the fifth 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 6°. There are a spread of Bi–Se bond distances ranging from 2.90–3.09 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Bi–Se bond distances ranging from 2.84–3.15 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Bi–Se bond distances ranging from 2.92–3.02 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form SeCs2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with six SeCsBi4 trigonal bipyramids, edges with four SeCs3Bi3 octahedra, edges with two equivalent SeCs2Bi3 square pyramids, and edges with two SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three SeCs2Bi3 square pyramids, edges with six SeBi6 octahedra, an edgeedge with one SeCs2Bi3 square pyramid, and edges with four SeCsBi4 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form SeCs2Bi3 square pyramids that share corners with two equivalent SeBi6 octahedra, corners with seven SeCsBi4 trigonal bipyramids, edges with three SeBi6 octahedra, edges with two equivalent SeCs2Bi3 square pyramids, and an edgeedge with one SeCs2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the sixth Se2- site, Se2- is bonded to three Cs1+ and three Bi3+ atoms to form distorted SeCs3Bi3 octahedra that share corners with two equivalent SeBi6 octahedra, corners with five SeCsBi4 trigonal bipyramids, edges with five SeBi6 octahedra, and edges with two equivalent SeCs2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the seventh Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form SeCsBi4 trigonal bipyramids that share corners with two equivalent SeCs3Bi3 octahedra, corners with three SeCs2Bi3 square pyramids, corners with three SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeCs2Bi3 square pyramid, and edges with two equivalent SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. In the eighth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SeCs2Bi3 trigonal bipyramids that share a cornercorner with one SeBi6 octahedra, corners with four SeCs2Bi3 square pyramids, an edgeedge with one SeCs2Bi3 square pyramid, and edges with six SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the ninth Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form SeCsBi4 trigonal bipyramids that share a cornercorner with one SeCs3Bi3 octahedra, corners with two equivalent SeCs2Bi3 square pyramids, corners with five SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, and edges with three SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SeCs2Bi3 trigonal bipyramids that share corners with three SeCs3Bi3 octahedra, corners with four SeCs2Bi3 square pyramids, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeCs2Bi3 square pyramid, and edges with three SeCsBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–42°. In the twelfth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeCs3Bi3 octahedra, corners with two SeCs2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, edges with four SeCs2Bi3 square pyramids, and edges with two equivalent SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°.

36 MATERIALS SCIENCE↗