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DOE OSTI2020

Materials Data on KBi2F7 by Materials Project

KBi2F7 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 in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.47–2.94 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.30 Å. There are four 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 2.19–2.70 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 2.14–2.88 Å. In the third 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 2.20–2.69 Å. In the fourth 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 2.17–2.56 Å. There are fourteen 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 bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to four K1+ atoms to form distorted 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 1-coordinate geometry to three equivalent K1+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 3-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 3-coordinate geometry to three Bi3+ atoms. In the tenth F1- site, F1- is bonded in a 2-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 1-coordinate geometry to three Bi3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.66 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 2.20–2.75 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.73 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.38 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.37 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.81 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi10(Pb2O7)3 by Materials Project

Bi10(Pb2O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.59 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.23 Å) and two longer (2.32 Å) Pb–O bond lengths. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.43 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.55 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.66 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.67 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pb2+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form distorted edge-sharing OBi2Pb2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pb2+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Pb2+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Pb2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Bi6Ru8O27 by Materials Project

Ru8Zn2Bi6O27 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two BiO8 hexagonal bipyramids, and edges with three equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ru–O bond distances ranging from 1.91–2.04 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with four BiO8 hexagonal bipyramids, and an edgeedge with one BiO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ru–O bond distances ranging from 1.96–2.04 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with four BiO8 hexagonal bipyramids, and an edgeedge with one BiO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ru–O bond distances ranging from 1.96–2.02 Å. In the fourth Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two BiO8 hexagonal bipyramids, and an edgeedge with one BiO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Ru–O bond distances ranging from 1.92–2.10 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.74 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with four BiO8 hexagonal bipyramids, an edgeedge with one BiO7 hexagonal pyramid, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.70 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share a cornercorner with one BiO7 hexagonal pyramid, edges with two BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.65 Å. In the third Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with four BiO8 hexagonal bipyramids, an edgeedge with one BiO7 hexagonal pyramid, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.64 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ru4+ and two Bi3+ atoms to form distorted OBi2Ru2 tetrahedra that share corners with three OZn2Ru2 tetrahedra and edges with three OBi2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+, one Zn2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ru4+ and two equivalent Zn2+ atoms to form OZn2Ru2 tetrahedra that share corners with four OBi2Ru2 tetrahedra and edges with two equivalent OZnBiRu2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ru4+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ru4+, one Zn2+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ru4+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ru4+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to two Ru4+ and two Bi3+ atoms to form distorted OBi2Ru2 tetrahedra that share corners with three OZnBiRu2 tetrahedra and edges with two OBi2Ru2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to two Ru4+, one Zn2+, and one Bi3+ atom to form a mixture of distorted corner and edge-sharing OZnBiRu2 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Zn2+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OZnBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(S2O7)3 by Materials Project

Bi2(S2O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.50 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–3.01 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.71 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.65 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.66 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.68 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Fe4Bi5PbO18 by Materials Project

Sr4Fe4PbBi5O18 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.93–2.31 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one PbO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.94–2.35 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.94–2.31 Å. Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent PbO6 octahedra, and edges with eight BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–O bond distances ranging from 2.32–2.82 Å. There are five 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 four equivalent BiO6 octahedra, edges with four equivalent PbO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Bi–O bond distances ranging from 2.17–2.75 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Bi–O bond distances ranging from 2.15–2.81 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Bi–O bond distances ranging from 2.14–2.81 Å. In the fourth 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 FeO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.82 Å) Bi–O bond lengths. In the fifth 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 FeO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.69–2.87 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OSrBi5 octahedra and edges with eight OSr4FePb octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the second O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Pb2+ atom to form distorted OSr4FePb octahedra that share corners with five OSrBi4Pb octahedra and edges with eight OSr4FeBi octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OSrBi3Pb2 octahedra and edges with eight OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the fourth O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OSrBi3Pb2 octahedra and edges with eight OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Fe+2.75+ and four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Fe+2.75+ and four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Fe+2.75+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Fe+2.75+, and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one Sr2+ and five Bi3+ atoms to form OSrBi5 octahedra that share corners with five OSrBi5 octahedra and edges with twelve OSrBi4Pb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to one Sr2+, one Pb2+, and four Bi3+ atoms to form OSrBi4Pb octahedra that share corners with five OSrBi4Pb octahedra and edges with twelve OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to one Sr2+, two equivalent Pb2+, and three Bi3+ atoms to form OSrBi3Pb2 octahedra that share corners with five OSrBi3Pb2 octahedra and edges with twelve OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to one Sr2+, two equivalent Pb2+, and three Bi3+ atoms to form OSrBi3Pb2 octahedra that share corners with five OSrBi3Pb2 octahedra and edges with twelve OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiO3 by Materials Project

Li3BiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with three LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. In the sixth 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 1.97–2.44 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the twelfth 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 1.98–2.55 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.11 Å) and one longer (2.12 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.14 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.09 Å) and two longer (2.10 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to four Li1+ and one Bi3+ atom to form OLi4Bi square pyramids that share a cornercorner with one OLi5Bi octahedra, edges with three OLi5Bi octahedra, and an edgeedge with one OLi4Bi trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the eighth O2- site, O2- is bonded to four Li1+ and one Bi3+ atom to form OLi4Bi trigonal bipyramids that share corners with two OLi5Bi octahedra and corners with two equivalent OLi4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–47°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded to five Li1+ and one Bi3+ atom to form OLi5Bi octahedra that share corners with three OLi4Bi trigonal bipyramids, edges with three OLi5Bi octahedra, and edges with two equivalent OLi4Bi square pyramids. In the eleventh O2- site, O2- is bonded to four Li1+ and one Bi3+ atom to form distorted OLi4Bi trigonal bipyramids that share corners with two equivalent OLi5Bi octahedra, corners with two equivalent OLi4Bi trigonal bipyramids, an edgeedge with one OLi5Bi octahedra, and an edgeedge with one OLi4Bi square pyramid. The corner-sharing octahedra tilt angles range from 28–67°. In the twelfth O2- site, O2- is bonded to five Li1+ and one Bi3+ atom to form distorted OLi5Bi octahedra that share a cornercorner with one OLi4Bi square pyramid, a cornercorner with one OLi4Bi trigonal bipyramid, edges with two equivalent OLi5Bi octahedra, an edgeedge with one OLi4Bi square pyramid, and an edgeedge with one OLi4Bi trigonal bipyramid.

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 monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.34 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.52 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.58 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 2.23–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.53 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.78 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Rh12O29 by Materials Project

Rh12Bi6O29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent Rh+3.33+ sites. In the first Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Rh–O bond distances ranging from 1.96–2.11 Å. In the second Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Rh–O bond distances ranging from 1.93–2.10 Å. In the third Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.05–2.07 Å. In the fourth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Rh–O bond distances ranging from 2.00–2.07 Å. In the fifth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.05–2.09 Å. In the sixth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.11 Å. In the seventh Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.06–2.10 Å. In the eighth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.14 Å. In the ninth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Rh–O bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.60 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 2.32–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.98 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form a mixture of edge and corner-sharing OBiRh3 trigonal pyramids. In the second O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBiRh3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.33+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.33+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.33+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Rh+3.33+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 trigonal pyramids that share corners with two OBi4 tetrahedra, corners with seven OBiRh3 trigonal pyramids, and an edgeedge with one OBi4 trigonal pyramid. In the tenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form distorted OBiRh3 tetrahedra that share corners with two equivalent OBi4 tetrahedra, a cornercorner with one OBiRh3 trigonal pyramid, and edges with two equivalent OBiRh3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.33+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBiRh3 tetrahedra, corners with four OBiRh3 trigonal pyramids, and an edgeedge with one OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form distorted OBiRh3 tetrahedra that share corners with three OBi4 tetrahedra, corners with four OBiRh3 trigonal pyramids, and edges with two OBiRh3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form distorted OBiRh3 trigonal pyramids that share corners with five OBi4 trigonal pyramids, an edgeedge with one OBiRh3 tetrahedra, and an edgeedge with one OBiRh3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.33+ atoms. In the eighteenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBiRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSi6Bi9O26 by Materials Project

LiSi6Bi9O26 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.52 Å) Li–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. There are five 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 2.29–2.98 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.81 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.63 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.48 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BiO3 by Materials Project

Na3BiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.30 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO4 trigonal pyramid, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO5 square pyramid, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with three NaO4 trigonal pyramids, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the ninth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two NaO4 tetrahedra, corners with three NaO4 trigonal pyramids, edges with two equivalent NaO5 square pyramids, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.42–2.55 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with two NaO4 tetrahedra, edges with three NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.29–2.49 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with three NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.39 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with three NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.10 Å) and one longer (2.13 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.11 Å) and one longer (2.13 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.12 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form ONa4Bi trigonal bipyramids that share corners with two ONa5Bi octahedra, corners with two equivalent ONa4Bi square pyramids, corners with three ONa4Bi trigonal bipyramids, and an edgeedge with one ONa4Bi trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–44°. In the fifth O2- site, O2- is bonded in a distorted pentagonal planar geometry to four Na1+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form distorted ONa4Bi trigonal bipyramids that share a cornercorner with one ONa4Bi trigonal bipyramid, an edgeedge with one ONa5Bi octahedra, an edgeedge with one ONa4Bi square pyramid, and edges with two ONa4Bi trigonal bipyramids. In the seventh O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form ONa4Bi trigonal bipyramids that share corners with two equivalent ONa5Bi octahedra, a cornercorner with one ONa4Bi square pyramid, corners with two equivalent ONa4Bi trigonal bipyramids, an edgeedge with one ONa5Bi octahedra, and an edgeedge with one ONa4Bi square pyramid. The corner-sharing octahedra tilt angles range from 26–65°. In the eighth O2- site, O2- is bonded to five Na1+ and one Bi3+ atom to form distorted ONa5Bi octahedra that share a cornercorner with one ONa4Bi square pyramid, a cornercorner with one ONa4Bi trigonal bipyramid, edges with two equivalent ONa5Bi octahedra, edges with two ONa4Bi square pyramids, and an edgeedge with one ONa4Bi trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded to five Na1+ and one Bi3+ atom to form ONa5Bi octahedra that share corners with three ONa4Bi trigonal bipyramids, edges with three ONa5Bi octahedra, edges with three ONa4Bi square pyramids, and an edgeedge with one ONa4Bi trigonal bipyramid. In the eleventh O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form distorted ONa4Bi square pyramids that share a cornercorner with one ONa4Bi square pyramid, corners with three ONa4Bi trigonal bipyramids, edges with two ONa5Bi octahedra, and an edgeedge with one ONa4Bi trigonal bipyramid. In the twelfth O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form ONa4Bi square pyramids that share a cornercorner with one ONa5Bi octahedra, a cornercorner with one ONa4Bi square pyramid, edges with three ONa5Bi octahedra, and an edgeedge with one ONa4Bi trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiS3 by Materials Project

Li3BiS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.56 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share a cornercorner with one LiS5 square pyramid, corners with two LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.40–2.66 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with two LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, and edges with three LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.39–2.49 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–3.21 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.77 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share a cornercorner with one LiS5 square pyramid, corners with three LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS5 square pyramid, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.44–2.53 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, corners with two LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.52 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, corners with two LiS4 trigonal pyramids, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.54 Å. In the ninth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with three LiS4 tetrahedra, corners with three LiS4 trigonal pyramids, edges with two equivalent LiS5 square pyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.60–2.88 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, a cornercorner with one LiS4 tetrahedra, a cornercorner with one LiS4 trigonal pyramid, edges with two LiS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS5 square pyramid, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.57 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with three LiS4 tetrahedra, corners with two LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, edges with two equivalent LiS5 trigonal bipyramids, and edges with two LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.54–2.68 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to three S2- atoms. There are two shorter (2.53 Å) and one longer (2.62 Å) Bi–S bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.54–2.58 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.53 Å) and one longer (2.55 Å) Bi–S bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.53 Å) and one longer (2.62 Å) Bi–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded to four Li1+ and one Bi3+ atom to form distorted SLi4Bi trigonal bipyramids that share a cornercorner with one SLi5Bi octahedra and corners with two equivalent SLi4Bi trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the seventh S2- site, S2- is bonded to four Li1+ and one Bi3+ atom to form distorted SLi4Bi trigonal bipyramids that share corners with two equivalent SLi5Bi octahedra, corners with two equivalent SLi4Bi trigonal bipyramids, and an edgeedge with one SLi4Bi square pyramid. The corner-sharing octahedra tilt angles range from 25–68°. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the tenth S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form SLi5Bi octahedra that share corners with three SLi4Bi trigonal bipyramids, an edgeedge with one SLi5Bi octahedra, and edges with two equivalent SLi4Bi square pyramids. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the twelfth S2- site, S2- is bonded to four Li1+ and one Bi3+ atom to form distorted SLi4Bi square pyramids that share edges with two equivalent SLi5Bi octahedra and an edgeedge with one SLi4Bi trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSi6Bi9O26 by Materials Project

LiSi6Bi9O26 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.50 Å) Li–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.53 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.97 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.91 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.95 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Bi2As(CO4)4 by Materials Project

Na5Bi2As(CO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–85°. There are a spread of Na–O bond distances ranging from 2.37–2.70 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 2.29–2.70 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 82–88°. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with seven NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–88°. There are a spread of Na–O bond distances ranging from 2.37–2.66 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with seven NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–88°. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–88°. There are a spread of Na–O bond distances ranging from 2.38–2.74 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–86°. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–86°. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–84°. There are a spread of Na–O bond distances ranging from 2.37–2.69 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–86°. There are a spread of Na–O bond distances ranging from 2.29–2.69 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–85°. There are a spread of Na–O bond distances ranging from 2.36–2.70 Å. In the twelfth 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 2.29–2.75 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–87°. There are a spread of Na–O bond distances ranging from 2.28–2.75 Å. In the fourteenth 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 2.28–2.75 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–88°. There are a spread of Na–O bond distances ranging from 2.28–2.75 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the seventeenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–86°. There are a spread of Na–O bond distances ranging from 2.36–2.69 Å. In the eighteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–89°. There are a spread of Na–O bond distances ranging from 2.37–2.72 Å. In the nineteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–86°. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the twentieth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 84–89°. There are a spread of Na–O bond distances ranging from 2.29–2.69 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.43 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.45 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.43 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.43 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.40 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.40 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.43 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share edges with three NaO6 octahedra. All As–O bond lengths are 1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share edges with six NaO6 octahedra. All As–O bond lengths are 1.73 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share edges with two NaO6 octahedra. All As–O bond lengths are 1.74 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share edges with six NaO6 octahedra. All As–O bond lengths are 1.73 Å. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Bi2As(CO4)4 by Materials Project

Na5Bi2As(CO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–86°. There are a spread of Na–O bond distances ranging from 2.37–2.72 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–87°. There are a spread of Na–O bond distances ranging from 2.26–2.76 Å. In the third 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 2.26–2.76 Å. In the fourth 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 2.24–2.74 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–88°. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–87°. There are a spread of Na–O bond distances ranging from 2.36–2.70 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–87°. There are a spread of Na–O bond distances ranging from 2.35–2.77 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–85°. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. In the eleventh 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 2.26–2.72 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–85°. There are a spread of Na–O bond distances ranging from 2.36–2.73 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 86–87°. There are a spread of Na–O bond distances ranging from 2.26–2.76 Å. In the fourteenth 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 2.25–2.81 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 85–88°. There are a spread of Na–O bond distances ranging from 2.26–2.76 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. In the seventeenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–86°. There are a spread of Na–O bond distances ranging from 2.36–2.73 Å. In the eighteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–87°. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. In the nineteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–87°. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. In the twentieth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–87°. There are a spread of Na–O bond distances ranging from 2.27–2.74 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.43 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.43 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.47 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.43 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.43 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.40 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.43 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.43 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share edges with two NaO6 octahedra. All As–O bond lengths are 1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share edges with six NaO6 octahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share edges with two NaO6 octahedra. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share edges with six NaO6 octahedra. All As–O bond lengths are 1.73 Å. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBi(SO4)2 by Materials Project

TlBi(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.14–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.16–3.50 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.09–3.50 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 3.14–3.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share corners with four SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.47–2.51 Å. In the second Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share corners with four SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.44–2.60 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There is one shorter (1.49 Å) and three longer (1.50 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 two equivalent BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Sb5Pb4O21 by Materials Project

Bi3Pb4Sb5O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.67 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.97 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.01 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.00 Å. There are three 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 2.18–3.03 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.03 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.07 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (2.02 Å) and four longer (2.03 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are three shorter (2.01 Å) and three longer (2.02 Å) Sb–O bond lengths. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+, two Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+, one Bi3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Pb2+, two Bi3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+, one Bi3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+, two Bi3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+, one Bi3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted corner-sharing OBiPb3 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form distorted corner-sharing OBi2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+, one Bi3+, and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+, one Bi3+, and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+, one Bi3+, and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+, one Bi3+, and two Sb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBi(IO3)4 by Materials Project

AgBi(IO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.87 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.97 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.55 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 2.40–2.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.56 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ag1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.87 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.85 Å. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.85 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.47 Å) O–I bond lengths. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.87 Å. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are eight inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the seventh I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eighth I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗