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DOE OSTI2020

Materials Data on SrFeBi2O5 by Materials Project

SrFeBi2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.77 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five equivalent FeO6 octahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–2.22 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent BiO6 octahedra, and edges with eight BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.22–2.73 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.73 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.77 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Fe2+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to six Bi3+ atoms to form a mixture of corner and edge-sharing OBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to one Sr2+ and five Bi3+ atoms to form OSrBi5 octahedra that share corners with five equivalent OSrBi5 octahedra and edges with twelve OBi6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Fe2+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OBi6 octahedra and edges with eight OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe2+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5Bi4O13F by Materials Project

Bi4Fe5O13F crystallizes in the tetragonal P4_22_12 space group. The structure is three-dimensional. there are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.16–3.05 Å. The Bi–F bond length is 2.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.16–3.03 Å. The Bi–F bond length is 2.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ atoms. F1- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3PbWClO8 by Materials Project

PbBi3WO8Cl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.35 Å. All Pb–Cl bond lengths are 3.62 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (3.00 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.88 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.28 Å. All Bi–Cl bond lengths are 3.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the 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 in a single-bond geometry to one W6+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Cl1- is bonded in a 8-coordinate geometry to four equivalent Pb2+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Pb7Se13 by Materials Project

Pb7Bi4Se13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with four equivalent BiSe6 octahedra, edges with six PbSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (3.09 Å) and two longer (3.16 Å) Pb–Se bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with two equivalent PbSe6 octahedra, corners with two equivalent BiSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five equivalent PbSe6 octahedra, edges with five equivalent BiSe6 octahedra, and edges with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Pb–Se bond distances ranging from 2.94–3.37 Å. In the third Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with four BiSe6 octahedra, corners with four equivalent PbSe7 pentagonal bipyramids, edges with three equivalent BiSe6 octahedra, edges with four PbSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of Pb–Se bond distances ranging from 2.99–3.23 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with four BiSe6 octahedra, corners with five PbSe6 octahedra, edges with three PbSe6 octahedra, edges with three equivalent BiSe6 octahedra, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–69°. There are a spread of Pb–Se bond distances ranging from 2.97–3.39 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with five PbSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, edges with four equivalent BiSe6 octahedra, and edges with six PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Bi–Se bond distances ranging from 2.82–3.27 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one BiSe6 octahedra, corners with three PbSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, edges with two equivalent BiSe6 octahedra, edges with five equivalent PbSe6 octahedra, and edges with three equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Bi–Se bond distances ranging from 2.83–3.17 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Pb2+ and two equivalent Bi3+ atoms to form SeBi2Pb4 octahedra that share corners with four equivalent SeBi2Pb4 octahedra, corners with two equivalent SeBiPb3 tetrahedra, and edges with eight SeBi2Pb4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Se2- site, Se2- is bonded to three Pb2+ and one Bi3+ atom to form distorted SeBiPb3 tetrahedra that share corners with two SeBi2Pb4 octahedra, corners with two equivalent SeBi2Pb3 square pyramids, corners with two equivalent SeBiPb3 tetrahedra, and edges with two equivalent SeBi2Pb4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the third Se2- site, Se2- is bonded to three Pb2+ and three equivalent Bi3+ atoms to form SeBi3Pb3 octahedra that share corners with two equivalent SeBi3Pb3 octahedra, corners with two equivalent SeBi2Pb3 square pyramids, a cornercorner with one SeBiPb3 tetrahedra, edges with five equivalent SeBi3Pb3 octahedra, and edges with five equivalent SeBi2Pb3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth Se2- site, Se2- is bonded to three Pb2+ and two equivalent Bi3+ atoms to form SeBi2Pb3 square pyramids that share corners with two equivalent SeBi3Pb3 octahedra, a cornercorner with one SeBi2Pb3 square pyramid, corners with two equivalent SeBiPb3 tetrahedra, edges with five equivalent SeBi3Pb3 octahedra, and edges with two equivalent SeBi2Pb3 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth Se2- site, Se2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form SeBi2Pb4 octahedra that share corners with two equivalent SeBi2Pb4 octahedra, edges with seven SeBi2Pb4 octahedra, and edges with two equivalent SeBiPb3 tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi3S5 by Materials Project

RbBi3S5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.18–3.99 Å. There are three 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 0–1°. There are a spread of Bi–S bond distances ranging from 2.72–3.00 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Bi–S bond distances ranging from 2.65–3.32 Å. In the third 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 0–3°. There are three shorter (2.78 Å) and three longer (3.02 Å) Bi–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the second S2- site, S2- is bonded to six Bi3+ atoms to form edge-sharing SBi6 octahedra. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent Rb1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Rb1+ and four Bi3+ atoms to form SRb2Bi4 octahedra that share corners with three equivalent SRbBi5 octahedra and edges with seven SBi6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the sixth S2- site, S2- is bonded to one Rb1+ and five Bi3+ atoms to form distorted SRbBi5 octahedra that share corners with three equivalent SRb2Bi4 octahedra and edges with seven SBi6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBi2Br7 by Materials Project

CsBi2Br7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with two equivalent CsBr12 cuboctahedra, corners with four BiBr6 octahedra, edges with three equivalent CsBr12 cuboctahedra, edges with three BiBr6 octahedra, a faceface with one CsBr12 cuboctahedra, and faces with three BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Cs–Br bond distances ranging from 3.90–4.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one CsBr12 cuboctahedra, corners with three equivalent BiBr6 octahedra, edges with two equivalent CsBr12 cuboctahedra, an edgeedge with one BiBr6 octahedra, and faces with two equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–Br bond distances ranging from 2.67–3.18 Å. In the second Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share corners with three equivalent CsBr12 cuboctahedra, corners with three equivalent BiBr6 octahedra, an edgeedge with one CsBr12 cuboctahedra, an edgeedge with one BiBr6 octahedra, and a faceface with one CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–Br bond distances ranging from 2.67–3.17 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Bi3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Bi3+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Bi3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoBi2SO7 by Materials Project

CoBi2SO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra and corners with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.28 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Co2+ and three Bi3+ atoms to form distorted OCoBi3 tetrahedra that share corners with four OCoBi3 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded to one Co2+ and three Bi3+ atoms to form OCoBi3 tetrahedra that share corners with four OCoBi3 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+, one Bi3+, and one S6+ atom. In the fifth O2- site, O2- is bonded to two equivalent Co2+ and two equivalent Bi3+ atoms to form distorted OCo2Bi2 tetrahedra that share corners with four OCoBi3 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi3Se5 by Materials Project

RbBi3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.89 Å. There are three 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 4–10°. There are a spread of Bi–Se bond distances ranging from 2.92–3.01 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 4–10°. There are a spread of Bi–Se bond distances ranging from 2.81–3.29 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 4°. There are a spread of Bi–Se bond distances ranging from 2.80–3.19 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form SeRbBi4 trigonal bipyramids that share a cornercorner with one SeBi6 octahedra, corners with three equivalent SeRb2Bi3 square pyramids, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, and edges with two equivalent SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. 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 equivalent Rb1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeRb2Bi3 square pyramids, a cornercorner with one SeRbBi4 trigonal bipyramid, edges with four equivalent SeBi6 octahedra, edges with three equivalent SeRb2Bi3 square pyramids, and edges with two equivalent SeRbBi4 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share corners with two equivalent SeBi6 octahedra, corners with three equivalent SeRbBi4 trigonal bipyramids, edges with three equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBi3S5 by Materials Project

KBi3S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to five S2- atoms to form distorted KS5 square pyramids that share corners with five BiS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent KS5 square pyramids. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of K–S bond distances ranging from 3.20–3.39 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, a cornercorner with one KS5 square pyramid, edges with nine BiS6 octahedra, and edges with two equivalent KS5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–S bond distances ranging from 2.72–3.04 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, edges with seven BiS6 octahedra, and edges with two equivalent KS5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Bi–S bond distances ranging from 2.78–2.94 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with four equivalent KS5 square pyramids, edges with six BiS6 octahedra, and edges with two equivalent KS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–S bond distances ranging from 2.67–3.11 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+ and three Bi3+ atoms to form distorted SK2Bi3 square pyramids that share a cornercorner with one SKBi5 octahedra, corners with four equivalent SK2Bi3 square pyramids, edges with two equivalent SKBi5 octahedra, and edges with four SK2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the third S2- site, S2- is bonded to one K1+ and five Bi3+ atoms to form SKBi5 octahedra that share a cornercorner with one SK2Bi3 square pyramid, edges with four equivalent SKBi5 octahedra, and edges with four SK2Bi3 square pyramids. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent K1+ and three Bi3+ atoms to form SK2Bi3 square pyramids that share corners with four equivalent SK2Bi3 square pyramids, edges with two equivalent SKBi5 octahedra, and edges with four SK2Bi3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3(BiO3)4 by Materials Project

Bi4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first 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 1.78–2.36 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.54 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 2.30–2.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3B5O12 by Materials Project

Bi3B5O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.85 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.12 Å) and two longer (2.26 Å) Bi–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiBiO3 by Materials Project

BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are four shorter (2.07 Å) and two longer (2.13 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Ni–O bond distances ranging from 2.06–2.14 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ni–O bond distances ranging from 2.07–2.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Ni3+ and two Bi3+ atoms to form distorted corner-sharing ONi2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ni3+ and two Bi3+ atoms to form distorted corner-sharing ONi2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Bi2S9 by Materials Project

La4Bi2S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent BiS6 octahedra and faces with two equivalent LaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 74°. There are a spread of La–S bond distances ranging from 2.80–3.16 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.24 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.96–3.50 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS6 octahedra and edges with four equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–S bond distances ranging from 2.75–2.99 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent LaS7 pentagonal bipyramids, corners with two equivalent BiS7 pentagonal bipyramids, and edges with four equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.70–3.03 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Bi3+ atom. In the third S2- site, S2- is bonded to two equivalent La3+ and three equivalent Bi3+ atoms to form distorted SLa2Bi3 square pyramids that share corners with two equivalent SLa2Bi3 square pyramids, corners with two equivalent SLa4 tetrahedra, and edges with five SLa2Bi3 square pyramids. In the fourth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with two equivalent SLa5 square pyramids, corners with four equivalent SLa4 tetrahedra, edges with three equivalent SLa5 square pyramids, an edgeedge with one SLa4 tetrahedra, and edges with four SLa5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two La3+ and three Bi3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent La3+ and three equivalent Bi3+ atoms to form distorted SLa2Bi3 square pyramids that share corners with two equivalent SLa2Bi3 square pyramids, corners with two equivalent SLa4 tetrahedra, corners with four equivalent SLa3Bi2 trigonal bipyramids, edges with five SLa2Bi3 square pyramids, and an edgeedge with one SLa3Bi2 trigonal bipyramid. In the seventh S2- site, S2- is bonded to three La3+ and two equivalent Bi3+ atoms to form distorted SLa3Bi2 trigonal bipyramids that share corners with eight SLa2Bi3 square pyramids, a cornercorner with one SLa4 tetrahedra, edges with two SLa2Bi3 square pyramids, and edges with four SLa5 trigonal bipyramids. In the eighth S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 tetrahedra that share corners with four SLa2Bi3 square pyramids, corners with two equivalent SLa4 tetrahedra, corners with five SLa5 trigonal bipyramids, edges with two equivalent SLa5 square pyramids, and an edgeedge with one SLa5 trigonal bipyramid. In the ninth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 square pyramids that share corners with six SLa5 trigonal bipyramids, edges with two equivalent SLa5 square pyramids, edges with two equivalent SLa4 tetrahedra, and edges with four SLa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3BiO3 by Materials Project

Ag3BiO3 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.53 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.73 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Ag–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.59 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag1+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAg2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Ag1+ and two equivalent Bi3+ atoms to form corner-sharing OAg2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two Ag1+ and two equivalent Bi3+ atoms to form distorted corner-sharing OAg2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag1+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAg2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ag1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGe(BiO3)2 by Materials Project

CdGe(BiO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.61 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.81 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cd2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+, one Ge4+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Cd2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+, one Ge4+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScBiO3 by Materials Project

BiScO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.49 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 2.21–2.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScBiO3 by Materials Project

BiScO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.09–2.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the second O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2BiO3 by Materials Project

Ag2BiO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Ag–O bond lengths. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.33 Å. In the third Ag+1.50+ site, Ag+1.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.22–2.34 Å. In the fourth Ag+1.50+ site, Ag+1.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.92 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Bi–O bond distances ranging from 2.32–2.39 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Bi–O bond distances ranging from 2.16–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ag+1.50+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to two Ag+1.50+ and two Bi3+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two Ag+1.50+ and two Bi3+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag+1.50+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Ag+1.50+ and two Bi3+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ag+1.50+ and two Bi3+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗