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DOE OSTI2020

Materials Data on Ca(BiO2)2 by Materials Project

CaBi2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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 2.32–2.98 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.69 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.35 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 2.10–3.08 Å. In the third 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 2.11–2.36 Å. In the fourth 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 2.12–2.36 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form OCa3Bi tetrahedra that share corners with two equivalent OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa3Bi tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with five OCa3Bi tetrahedra, a cornercorner with one OCa2Bi2 trigonal pyramid, an edgeedge with one OCa3Bi tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the sixth 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, a cornercorner with one OCa2Bi2 trigonal pyramid, edges with two OCa3Bi tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi tetrahedra that share corners with two equivalent OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa3Bi tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Bi4S9 by Materials Project

Cu4Bi4S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one BiS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.29–2.36 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–3.06 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–77°. There are a spread of Cu–S bond distances ranging from 2.26–2.61 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra, a cornercorner with one BiS5 square pyramid, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one BiS6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–S bond distances ranging from 2.27–2.41 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with five CuS4 tetrahedra, edges with two equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.61–3.07 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.44 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.13 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with three equivalent CuS4 trigonal pyramids, edges with four equivalent BiS6 octahedra, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.73–3.01 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu+1.50+ and two equivalent Bi3+ atoms to form corner-sharing SCu2Bi2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.50+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu+1.50+ and three Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Cu+1.50+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Cu+1.50+ and three Bi3+ atoms to form distorted edge-sharing SCu3Bi3 octahedra. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu+1.50+ and four Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Cu+1.50+ and one S2- atom. The S–S bond length is 2.15 Å. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu+1.50+, two equivalent Bi3+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Bi2As5O18 by Materials Project

Na5Bi2As5O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six AsO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.28–2.67 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.92 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one BiO6 octahedra, corners with six AsO4 tetrahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Na–O bond distances ranging from 2.35–2.71 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with six AsO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 74–76°. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.02 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six AsO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Bi–O bond distances ranging from 2.24–2.55 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six AsO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.47 Å. There are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two BiO6 octahedra, corners with five NaO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of As–O bond distances ranging from 1.68–1.83 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three NaO6 octahedra, corners with three BiO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three NaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one BiO6 octahedra, corners with three NaO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Bi3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Bi3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Bi3+, and one As5+ atom. In the ninth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Bi3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Bi3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Bi3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Bi3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Bi3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the eighteenth O2- site, O2- is bonded to two Na1+, one Bi3+, and one As5+ atom to form distorted edge-sharing ONa2BiAs trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiAuCl6 by Materials Project

AuBiCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Au–Cl bond lengths. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. In the third Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.63–3.18 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.72–3.07 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi3F11 by Materials Project

Rb2Bi3F11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five F1- atoms to form distorted corner-sharing RbF5 trigonal bipyramids. There are a spread of Rb–F bond distances ranging from 2.62–2.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.92–3.12 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.16–2.80 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.65 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent Rb1+ and one Bi3+ atom to form distorted FRb3Bi tetrahedra that share corners with six equivalent FRb3Bi tetrahedra and corners with three equivalent FRb4 trigonal pyramids. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to four Rb1+ atoms to form FRb4 trigonal pyramids that share corners with three equivalent FRb3Bi tetrahedra and corners with six equivalent FRb4 trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBiF4 by Materials Project

RbBiF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five F1- atoms to form distorted RbF5 trigonal bipyramids that share corners with six equivalent RbF5 trigonal bipyramids and corners with three equivalent RbF4 trigonal pyramids. There are a spread of Rb–F bond distances ranging from 2.63–2.86 Å. In the second Rb1+ site, Rb1+ is bonded to four F1- atoms to form RbF4 trigonal pyramids that share corners with three equivalent RbF5 trigonal bipyramids and corners with six equivalent RbF4 trigonal pyramids. There are a spread of Rb–F bond distances ranging from 2.62–2.84 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.79–3.30 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.13–2.86 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.71 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent Rb1+ and one Bi3+ atom to form distorted corner-sharing FRb3Bi tetrahedra. In the third F1- site, F1- is bonded to four Rb1+ atoms to form corner-sharing FRb4 tetrahedra. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded to four Rb1+ atoms to form corner-sharing FRb4 trigonal pyramids. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Bi3F11 by Materials Project

K2Bi3F11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five F1- atoms to form distorted KF5 trigonal bipyramids that share corners with three equivalent KF7 hexagonal pyramids and corners with six equivalent KF5 trigonal bipyramids. There are a spread of K–F bond distances ranging from 2.47–2.77 Å. In the second K1+ site, K1+ is bonded to seven F1- atoms to form distorted KF7 hexagonal pyramids that share corners with three equivalent KF5 trigonal bipyramids and edges with six equivalent KF7 hexagonal pyramids. There are a spread of K–F bond distances ranging from 2.77–2.91 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.21–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.14–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.61 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent K1+ and one Bi3+ atom to form distorted FK3Bi tetrahedra that share corners with six equivalent FK3Bi tetrahedra and corners with three equivalent FK4 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to four K1+ atoms to form FK4 trigonal pyramids that share corners with three equivalent FK3Bi tetrahedra and corners with six equivalent FK4 trigonal pyramids. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Bi4S9 by Materials Project

Cu4Bi4S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS5 square pyramids and corners with two equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.33 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with four equivalent BiS6 octahedra, corners with two equivalent BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, an edgeedge with one BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Cu–S bond distances ranging from 2.30–2.91 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.73 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent BiS5 square pyramids, and corners with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Cu–S bond distances ranging from 2.24–2.40 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six CuS4 tetrahedra, edges with four equivalent BiS6 octahedra, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.70–3.22 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.11 Å. In the third 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 2.61–3.07 Å. In the fourth Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with six CuS4 tetrahedra and edges with two equivalent BiS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.66–2.86 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu+1.50+ and two equivalent Bi3+ atoms to form corner-sharing SCu2Bi2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.50+ and three Bi3+ atoms. In the third S2- site, S2- is bonded to one Cu+1.50+ and three Bi3+ atoms to form distorted corner-sharing SCuBi3 tetrahedra. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Cu+1.50+ and two Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cu+1.50+ and four Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu+1.50+ and four Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cu+1.50+, two equivalent Bi3+, and one S2- atom. The S–S bond length is 2.12 Å. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Cu+1.50+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi2(PO4)3 by Materials Project

Li3Bi2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two equivalent BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.60 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.58 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.44 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–62°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc6BiO18 by Materials Project

Tc6BiO18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Tc+5.50+ sites. In the first Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Tc–O bond distances ranging from 1.84–2.03 Å. In the second Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Tc–O bond distances ranging from 1.81–2.12 Å. In the third Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.07 Å. In the fourth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.06 Å. In the fifth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.86–2.06 Å. In the sixth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Tc–O bond distances ranging from 1.88–2.01 Å. In the seventh Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.14 Å. In the eighth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Tc–O bond distances ranging from 1.85–2.00 Å. In the ninth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.85–2.08 Å. In the tenth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Tc–O bond distances ranging from 1.87–2.01 Å. In the eleventh Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of Tc–O bond distances ranging from 1.83–2.09 Å. In the twelfth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.86–2.04 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 2.16–2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.87 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tc+5.50+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiOF by Materials Project

BiOF crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to two O2- and six F1- atoms. There are one shorter (2.19 Å) and one longer (2.70 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.33–2.62 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.81 Å. There are a spread of Bi–F bond distances ranging from 2.35–2.74 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.03 Å. There are a spread of Bi–F bond distances ranging from 2.65–2.75 Å. In the fourth Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to six O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.55 Å. There are one shorter (2.54 Å) and one longer (2.84 Å) Bi–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. 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 in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSi3BiO8 by Materials Project

LiSi3BiO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 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 2.14–2.83 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 2.24–2.78 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Si4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi2(PO4)3 by Materials Project

Li3Bi2(PO4)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.65 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.09 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent BiO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.22–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.22–2.29 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Li–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.55 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 2.23–2.48 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent BiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with three equivalent BiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–51°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent BiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi2(PO4)3 by Materials Project

Li3Bi2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (2.02 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.92 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.13 Å) and two longer (2.33 Å) Li–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.94 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–3.00 Å. There are three 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 BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiOF by Materials Project

BiOF crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Bi–O bond distances ranging from 2.36–2.43 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Bi–O bond distances ranging from 2.36–2.43 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. In the third Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Bi–O bond distances ranging from 2.36–2.44 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Bi–O bond distances ranging from 2.37–2.43 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. There are four 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. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(SO4)3 by Materials Project

Bi2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.37 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.40 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3B7O12 by Materials Project

B7Bi3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent B+2.14+ sites. In the first B+2.14+ site, B+2.14+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B+2.14+ site, B+2.14+ 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 B+2.14+ site, B+2.14+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fourth B+2.14+ site, B+2.14+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fifth B+2.14+ site, B+2.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the sixth B+2.14+ site, B+2.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the seventh B+2.14+ site, B+2.14+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.96 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 2.47–2.95 Å. In the third Bi3+ site, Bi3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Bi–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.14+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two B+2.14+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two B+2.14+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two B+2.14+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B+2.14+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn3Bi2(PO4)6 by Materials Project

Li5Mn3Bi2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.63 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.18 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.17 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.24 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.27 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.27 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.36 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.47 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.52 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 17–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+2.33+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+2.33+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mn+2.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Bi3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗