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DOE OSTI2020

Materials Data on Li3Bi2(PO4)3 by Materials Project

Li3Bi2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.57 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two BiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–73°. There are a spread of Li–O bond distances ranging from 1.95–2.55 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.27–2.51 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.22–2.53 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–47°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBiF5 by Materials Project

MgBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to one Bi3+ and four F1- atoms. The Mg–Bi bond length is 2.67 Å. There are a spread of Mg–F bond distances ranging from 1.42–2.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to one Bi3+ and four F1- atoms. The Mg–Bi bond length is 2.66 Å. There are a spread of Mg–F bond distances ranging from 1.49–2.17 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to two Mg2+ and eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.17–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Bi–F bond distances ranging from 1.75–2.34 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and two Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Mg2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Bi3+ and one F1- atom. The F–F bond length is 2.04 Å. In the sixth F1- site, F1- is bonded in a distorted water-like geometry to one Mg2+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Bi3+ and one F1- atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Mg2+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BiS2)2 by Materials Project

Sr(BiS2)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.12–3.46 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.31 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS5 square pyramids, edges with six BiS6 octahedra, and an edgeedge with one BiS5 square pyramid. There are a spread of Bi–S bond distances ranging from 2.63–3.04 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with four equivalent BiS5 square pyramids, edges with four BiS6 octahedra, and an edgeedge with one BiS5 square pyramid. There are a spread of Bi–S bond distances ranging from 2.56–3.52 Å. In the third Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with six BiS6 octahedra, edges with two BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 3–83°. There are a spread of Bi–S bond distances ranging from 2.59–2.89 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–S bond distances ranging from 2.69–3.04 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Sr2+ and one Bi3+ atom to form distorted SSr4Bi square pyramids that share a cornercorner with one SSrBi5 octahedra, corners with ten SSr4Bi square pyramids, corners with two equivalent SSr2Bi3 trigonal bipyramids, edges with eight SSrBi4 square pyramids, and edges with two equivalent SSr2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the second S2- site, S2- is bonded to two Sr2+ and three Bi3+ atoms to form distorted SSr2Bi3 trigonal bipyramids that share a cornercorner with one SSrBi5 octahedra, corners with eight SSr4Bi square pyramids, corners with two equivalent SSr2Bi3 trigonal bipyramids, edges with two equivalent SSrBi5 octahedra, edges with five SSr4Bi square pyramids, and edges with two equivalent SSr2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three Bi3+ atoms to form distorted SSr2Bi3 trigonal bipyramids that share corners with four equivalent SSrBi5 octahedra, corners with four SSr2Bi3 square pyramids, an edgeedge with one SSrBi5 octahedra, edges with four SSr4Bi square pyramids, and edges with four SSr2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–43°. In the fourth S2- site, S2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SSr4Bi square pyramids that share corners with six SSr4Bi square pyramids, corners with two equivalent SSr2Bi3 trigonal bipyramids, edges with two equivalent SSrBi5 octahedra, edges with seven SSr4Bi square pyramids, and edges with three SSr2Bi3 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms. In the sixth S2- site, S2- is bonded to one Sr2+ and four Bi3+ atoms to form distorted SSrBi4 square pyramids that share corners with four equivalent SSrBi5 octahedra, corners with two equivalent SSr4Bi square pyramids, corners with three equivalent SSr2Bi3 trigonal bipyramids, an edgeedge with one SSrBi5 octahedra, edges with six SSr4Bi square pyramids, and an edgeedge with one SSr2Bi3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–95°. In the seventh S2- site, S2- is bonded to two equivalent Sr2+ and three Bi3+ atoms to form distorted SSr2Bi3 square pyramids that share corners with two equivalent SSr4Bi square pyramids, corners with five SSr2Bi3 trigonal bipyramids, edges with two equivalent SSrBi5 octahedra, edges with three SSr4Bi square pyramids, and edges with three equivalent SSr2Bi3 trigonal bipyramids. In the eighth S2- site, S2- is bonded to one Sr2+ and five Bi3+ atoms to form distorted SSrBi5 octahedra that share corners with five SSrBi4 square pyramids, corners with five SSr2Bi3 trigonal bipyramids, edges with two equivalent SSrBi5 octahedra, edges with five SSr4Bi square pyramids, and edges with three SSr2Bi3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMn8Bi3O20 by Materials Project

LaMn8Bi3O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.67 Å. There are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are four shorter (1.96 Å) and one longer (2.07 Å) Mn–O bond lengths. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are three 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 2.30–2.79 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 2.36–2.73 Å. In the third 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 2.34–2.76 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Mn+3.50+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.50+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn+3.50+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn+3.50+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn+3.50+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn+3.50+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, two Mn+3.50+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.50+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Mn+3.50+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.50+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaV2Bi3O10 by Materials Project

NaBi3V2O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.98 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.78 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.79 Å. There are three 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 2.17–2.89 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 2.20–2.95 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 2.28–2.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form distorted edge-sharing ONaBi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form edge-sharing ONaBi3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one V5+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Cu3Bi8Se15 by Materials Project

Rb3Cu3Bi8Se15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.37–4.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–4.12 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one BiSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cu–Se bond distances ranging from 2.46–2.70 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent BiSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.42 Å) and two longer (2.58 Å) Cu–Se bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with four BiSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–Se bond distances ranging from 2.87–3.11 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, edges with six BiSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Bi–Se bond distances ranging from 2.87–3.14 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two BiSe6 octahedra, edges with six BiSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Bi–Se bond distances ranging from 2.87–3.09 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two BiSe6 octahedra, edges with six BiSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Bi–Se bond distances ranging from 2.84–3.13 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Rb1+, one Cu1+, and three Bi3+ atoms to form distorted SeRb2CuBi3 octahedra that share corners with four SeRbBi5 octahedra, corners with three SeRbBi4 square pyramids, edges with three SeRbBi5 octahedra, edges with two SeRbBi4 square pyramids, and a faceface with one SeRb2CuBi3 octahedra. The corner-sharing octahedra tilt angles range from 6–65°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Cu1+, and two equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+, two Cu1+, and two Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to one Rb1+ and five Bi3+ atoms to form distorted SeRbBi5 octahedra that share corners with three SeRb2CuBi3 octahedra, corners with three SeRbBi4 square pyramids, edges with five SeRbBi5 octahedra, and edges with three SeRbBi4 square pyramids. The corner-sharing octahedra tilt angles range from 7–44°. In the fifth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 square pyramids that share corners with five SeRbBi5 octahedra, corners with three equivalent SeRb2CuBi2 square pyramids, edges with five SeRbBi5 octahedra, and an edgeedge with one SeRbBi4 square pyramid. The corner-sharing octahedra tilt angles range from 3–44°. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Bi3+ atoms. In the seventh Se2- site, Se2- is bonded to two Rb1+, one Cu1+, and three Bi3+ atoms to form distorted SeRb2CuBi3 octahedra that share corners with four SeRbBi5 octahedra, a cornercorner with one SeRbBi4 square pyramid, edges with three SeRbBi5 octahedra, edges with three SeRbBi4 square pyramids, and a faceface with one SeRb2CuBi2 square pyramid. The corner-sharing octahedra tilt angles range from 6–65°. In the eighth Se2- site, Se2- is bonded to two Rb1+, one Cu1+, and two Bi3+ atoms to form distorted SeRb2CuBi2 square pyramids that share corners with two SeRbBi5 octahedra, corners with four SeRbBi4 square pyramids, edges with three SeRbBi5 octahedra, and a faceface with one SeRb2CuBi3 octahedra. The corner-sharing octahedra tilt angles range from 42–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Bi8Se13 by Materials Project

K2Bi8Se13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.62 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–Se bond distances ranging from 2.89–3.07 Å. In the second Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Bi–Se bond distances ranging from 2.74–3.01 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, and edges with seven BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–Se bond distances ranging from 2.80–3.21 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Bi–Se bond distances ranging from 2.90–3.06 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Bi3+ atoms. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with four equivalent SeK2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with four equivalent SeBi5 square pyramids, and edges with six SeK2Bi3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one K1+ and three equivalent Bi3+ atoms to form distorted SeKBi3 trigonal pyramids that share corners with four SeK2Bi3 trigonal bipyramids, corners with two equivalent SeKBi3 trigonal pyramids, and edges with two equivalent SeKBi3 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms to form SeBi5 square pyramids that share corners with three equivalent SeK2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeK2Bi3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the sixth Se2- site, Se2- is bonded to two equivalent K1+ and three Bi3+ atoms to form SeK2Bi3 trigonal bipyramids that share corners with three equivalent SeBi5 square pyramids, corners with four SeK2Bi3 trigonal bipyramids, corners with two equivalent SeKBi3 trigonal pyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeBi5 square pyramid, and edges with three SeK2Bi3 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to two equivalent K1+ and three Bi3+ atoms to form distorted SeK2Bi3 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, corners with two equivalent SeK2Bi3 trigonal bipyramids, corners with two equivalent SeKBi3 trigonal pyramids, an edgeedge with one SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with four SeK2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg9Bi2(AsBr3)4 by Materials Project

Hg9Bi2(AsBr3)4 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. there are nine inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Br1- atoms. Both Hg–As bond lengths are 2.54 Å. There are one shorter (3.22 Å) and one longer (3.38 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two As3- and three Br1- atoms to form distorted HgAs2Br3 square pyramids that share a cornercorner with one BiBr6 octahedra, a cornercorner with one HgAs2Br3 trigonal bipyramid, and an edgeedge with one BiBr6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.25–3.46 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one As3- and three Br1- atoms. The Hg–As bond length is 2.52 Å. There are a spread of Hg–Br bond distances ranging from 2.51–3.36 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to two As3- and two Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are one shorter (3.33 Å) and one longer (3.49 Å) Hg–Br bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two As3- and three Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.28–3.69 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to one As3- and two Br1- atoms. The Hg–As bond length is 2.53 Å. There are one shorter (2.55 Å) and one longer (3.22 Å) Hg–Br bond lengths. In the seventh Hg2+ site, Hg2+ is bonded to two As3- and three Br1- atoms to form HgAs2Br3 trigonal bipyramids that share corners with three BiBr6 octahedra and a cornercorner with one HgAs2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 56–73°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.25–3.39 Å. In the eighth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two As3- and three Br1- atoms. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.37–3.57 Å. In the ninth Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two As3- and four Br1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.16–3.72 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, a cornercorner with one HgAs2Br3 square pyramid, and a cornercorner with one HgAs2Br3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–Br bond distances ranging from 2.73–3.32 Å. In the second Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, corners with two equivalent HgAs2Br3 trigonal bipyramids, and an edgeedge with one HgAs2Br3 square pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–Br bond distances ranging from 2.82–3.09 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the third As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the fourth As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two Hg2+ and two Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Hg2+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Hg2+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Hg2+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Hg2+ and one Bi3+ atom. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Bi3+ atom. In the tenth Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ and one Bi3+ atom. In the twelfth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBi4O7 by Materials Project

BaBi4O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.26 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.02–2.32 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 2.14–2.81 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.33 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Si2Bi3O10 by Materials Project

Li3Si2Bi3O10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.58 Å. In the second 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 1.90–2.52 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.36 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are three 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 2.21–2.93 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.51 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 2.19–2.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Si4+, and one Bi3+ atom to form distorted corner-sharing OLi2SiBi tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and three Bi3+ atoms to form distorted corner-sharing OLi2Bi3 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSi2(BiO3)3 by Materials Project

LiSi2(BiO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent BiO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, corners with three SiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.03–2.74 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent BiO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–68°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with five SiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.14–2.76 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.01 Å. In the third Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Bi–O bond distances ranging from 2.21–2.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Li1+ and three Bi3+ atoms to form distorted edge-sharing OLiBi3 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ 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 1-coordinate geometry to one Si4+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12PbO19 by Materials Project

Bi12PbO19 is Antimony trioxide-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.26 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.37 Å. In the second 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 2.11–2.69 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 2.11–2.77 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 2.13–2.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded to one Pb2+ and three Bi3+ atoms to form corner-sharing OBi3Pb tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3O2F5 by Materials Project

Bi3O2F5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.31 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. There are a spread of Bi–F bond distances ranging from 2.30–2.83 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Bi–O bond length is 2.17 Å. There are a spread of Bi–F bond distances ranging from 2.26–2.80 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.21–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(SO4)3 by Materials Project

Bi2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.53 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.41 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–47°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4PbS7 by Materials Project

PbBi4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight BiS6 octahedra, edges with four BiS6 octahedra, and faces with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–69°. There are a spread of Pb–S bond distances ranging from 2.84–3.37 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–56°. There are a spread of Bi–S bond distances ranging from 2.71–3.00 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with four equivalent PbS7 pentagonal bipyramids, edges with five BiS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of Bi–S bond distances ranging from 2.79–2.89 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two BiS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, edges with two equivalent BiS6 octahedra, and edges with three equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Bi–S bond distances ranging from 2.75–2.87 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.51 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the third S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 trigonal pyramids that share corners with four equivalent SBi4Pb square pyramids, corners with two equivalent SBi4 trigonal pyramids, and an edgeedge with one SBi4Pb square pyramid. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pb2+ and two Bi3+ atoms. In the fifth S2- site, S2- is bonded to one Pb2+ and four Bi3+ atoms to form distorted SBi4Pb square pyramids that share corners with four equivalent SBi4 trigonal pyramids, edges with two equivalent SBi4Pb square pyramids, and an edgeedge with one SBi4 trigonal pyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTi3(BiO4)3 by Materials Project

Bi3LaTi3O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.04 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.41 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.41 Å. There are three 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 2.23–2.68 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 2.29–2.87 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two equivalent Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, two equivalent Ti4+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Bi4Se7 by Materials Project

Cs2Bi4Se7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–3.84 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Bi–Se bond distances ranging from 2.83–3.19 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.89–3.08 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Bi–Se bond distances ranging from 2.82–3.22 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Bi–Se bond distances ranging from 2.87–3.09 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form SeCs2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with six SeCs2Bi3 trigonal bipyramids, edges with four SeCs3Bi3 octahedra, edges with two equivalent SeCs2Bi3 square pyramids, and edges with two SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the fourth Se2- site, Se2- is bonded to three Cs1+ and three Bi3+ atoms to form distorted SeCs3Bi3 octahedra that share corners with two equivalent SeBi6 octahedra, corners with five SeCs2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, and edges with two equivalent SeCs2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SeCs2Bi3 trigonal bipyramids that share corners with three SeBi6 octahedra, corners with four equivalent SeCs2Bi3 square pyramids, an edgeedge with one SeCs2Bi3 square pyramid, and edges with four SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–41°. In the sixth Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form SeCsBi4 trigonal bipyramids that share corners with three equivalent SeCs3Bi3 octahedra, corners with two equivalent SeCs2Bi3 square pyramids, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeCs2Bi3 square pyramid, and edges with two equivalent SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–34°. In the seventh Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeCs3Bi3 octahedra, a cornercorner with one SeCs2Bi3 square pyramid, a cornercorner with one SeCs2Bi3 trigonal bipyramid, edges with seven SeCs3Bi3 octahedra, edges with two equivalent SeCs2Bi3 square pyramids, and edges with two equivalent SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnBi6P2(O7F)2 by Materials Project

ZnBi6P2(O7F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with four equivalent PO3F tetrahedra. There are a spread of Zn–O bond distances ranging from 1.87–2.68 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.24–2.95 Å. The Bi–F bond length is 2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.81 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 2.20–2.82 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+, two Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. F1- is bonded in a single-bond geometry to one Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗