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DOE OSTI2020

Materials Data on Cu4Bi7S12 by Materials Project

Cu4Bi7S12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, an edgeedge with one BiS5 square pyramid, and an edgeedge with one CuS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.38 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.11 Å. There are four inequivalent Bi+2.86+ sites. In the first Bi+2.86+ site, Bi+2.86+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with six BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.80 Å) and two longer (2.91 Å) Bi–S bond lengths. In the second Bi+2.86+ site, Bi+2.86+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with four equivalent CuS4 tetrahedra, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.12 Å. In the third Bi+2.86+ site, Bi+2.86+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent BiS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with three BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Bi–S bond distances ranging from 2.68–3.06 Å. In the fourth Bi+2.86+ site, Bi+2.86+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–S bond distances ranging from 2.75–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and four Bi+2.86+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi+2.86+ atoms. In the third S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Bi+2.86+ atoms to form distorted SCu2Bi2 trigonal pyramids that share corners with two equivalent SCuBi5 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, an edgeedge with one SCuBi5 octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 12°. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two equivalent Bi+2.86+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.86+ atoms. In the sixth S2- site, S2- is bonded to one Cu1+ and five Bi+2.86+ atoms to form distorted SCuBi5 octahedra that share corners with three SCu2Bi4 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, edges with seven SCu2Bi4 octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4RuBr2 by Materials Project

RuBi4Br2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two RuBi4Br2 ribbons oriented in the (0, 1, 0) direction. Ru is bonded in a 8-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.88 Å. There are a spread of Ru–Bi bond distances ranging from 2.79–2.94 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.04 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (3.01 Å) and one longer (3.03 Å) Bi–Br bond lengths. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (3.01 Å) and one longer (3.04 Å) Bi–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14MnBi11 by Materials Project

Sr14MnBi11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one Mn and six Bi atoms. The Sr–Mn bond length is 3.78 Å. There are a spread of Sr–Bi bond distances ranging from 3.39–4.02 Å. In the second Sr site, Sr is bonded to six Bi atoms to form SrBi6 octahedra that share corners with eight SrBi6 octahedra, corners with two equivalent MnSr4Bi4 tetrahedra, and faces with two equivalent SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Sr–Bi bond distances ranging from 3.39–3.63 Å. In the third Sr site, Sr is bonded to six Bi atoms to form distorted SrBi6 octahedra that share corners with four SrBi6 octahedra, corners with two equivalent MnSr4Bi4 tetrahedra, edges with two equivalent SrBi6 octahedra, and faces with two SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Sr–Bi bond distances ranging from 3.45–3.53 Å. In the fourth Sr site, Sr is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.41–4.04 Å. Mn is bonded to four equivalent Sr and four equivalent Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with twelve SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. All Mn–Bi bond lengths are 2.87 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Sr and one Mn atom. In the second Bi site, Bi is bonded in a 10-coordinate geometry to eight Sr atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7(Bi3O8)3 by Materials Project

K7(Bi3O8)3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.95–3.05 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with three equivalent BiO12 cuboctahedra, corners with nine KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.02–3.27 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.00–3.29 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.98–3.30 Å. There are three inequivalent Bi+4.56+ sites. In the first Bi+4.56+ site, Bi+4.56+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Bi–O bond distances ranging from 2.13–2.17 Å. In the second Bi+4.56+ site, Bi+4.56+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. In the third Bi+4.56+ site, Bi+4.56+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.78–2.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the fifth O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Bi2(BO3)4 by Materials Project

Li5Bi2(BO3)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the second 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 1.88–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.99 Å. In the fourth 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 1.92–2.02 Å. In the fifth 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 1.96–2.16 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.76 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one B3+, and one Bi+3.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi+3.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one B3+, and two Bi+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one B3+, and two Bi+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Bi5O14 by Materials Project

Li6Bi5O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Li–O bond distances ranging from 1.85–2.20 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four BiO6 octahedra, corners with three LiO4 tetrahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–68°. There are a spread of Li–O bond distances ranging from 1.86–2.50 Å. There are three inequivalent Bi+4.40+ sites. In the first Bi+4.40+ site, Bi+4.40+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with three BiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.21 Å. In the second Bi+4.40+ site, Bi+4.40+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two equivalent BiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Bi–O bond distances ranging from 2.17–2.30 Å. In the third Bi+4.40+ site, Bi+4.40+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.06 Å) and two longer (2.22 Å) Bi–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Bi+4.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Bi+4.40+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Bi+4.40+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Bi+4.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Bi+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Bi+4.40+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Bi+4.40+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Bi+4.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Bi+4.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12Pb2Cl6O17 by Materials Project

Pb2Bi12O17Cl6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.74 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.11 Å. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.48 Å. Both Bi–Cl bond lengths are 3.38 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.33 Å. There are two shorter (3.17 Å) and two longer (3.25 Å) Bi–Cl bond lengths. In the third 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 2.23–2.26 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.47 Å. Both Bi–Cl bond lengths are 3.26 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.38 Å. There are two shorter (3.07 Å) and two longer (3.33 Å) Bi–Cl bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are one shorter (2.27 Å) and three longer (2.32 Å) Bi–O bond lengths. There are two shorter (3.14 Å) and two longer (3.20 Å) Bi–Cl bond lengths. In the seventh 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 2.26–2.70 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.53 Å. Both Bi–Cl bond lengths are 3.08 Å. In the ninth 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 2.20–2.35 Å. In the tenth 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 2.17–2.35 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are one shorter (2.07 Å) and two longer (2.29 Å) Bi–O bond lengths. Both Bi–Cl bond lengths are 3.45 Å. In the twelfth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.22 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to one Pb2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi3Pb tetrahedra. In the sixth O2- site, O2- is bonded to one Pb2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi3Pb tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with four OBi2Pb2 tetrahedra and edges with four OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. 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 distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with four OBi3Pb tetrahedra and edges with four OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pb2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Cl1- atom. The O–Cl bond length is 3.37 Å. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Bi3+ and one O2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(AlBi3)2 by Materials Project

Ca5Al2Bi6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to two equivalent Al and seven Bi atoms. Both Ca–Al bond lengths are 3.60 Å. There are a spread of Ca–Bi bond distances ranging from 3.30–3.57 Å. In the second Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with six CaBi6 octahedra, corners with four equivalent AlCa2Bi4 tetrahedra, edges with two equivalent CaBi6 octahedra, edges with two equivalent AlCa2Bi4 tetrahedra, and faces with two equivalent CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Ca–Bi bond distances ranging from 3.26–3.33 Å. In the third Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with four equivalent CaBi6 octahedra, edges with two equivalent CaBi6 octahedra, and edges with four equivalent AlCa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are four shorter (3.20 Å) and two longer (3.22 Å) Ca–Bi bond lengths. Al is bonded to two equivalent Ca and four Bi atoms to form distorted AlCa2Bi4 tetrahedra that share corners with four equivalent CaBi6 octahedra, corners with two equivalent BiCa6Al pentagonal bipyramids, edges with four CaBi6 octahedra, an edgeedge with one BiCa6Al pentagonal bipyramid, and edges with two equivalent AlCa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Al–Bi bond distances ranging from 2.82–2.91 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four Ca and two equivalent Al atoms. In the second Bi site, Bi is bonded to six Ca and one Al atom to form distorted BiCa6Al pentagonal bipyramids that share corners with four equivalent BiCa6Al pentagonal bipyramids, corners with two equivalent AlCa2Bi4 tetrahedra, edges with two equivalent BiCa6Al pentagonal bipyramids, an edgeedge with one AlCa2Bi4 tetrahedra, and faces with two equivalent BiCa6Al pentagonal bipyramids. In the third Bi site, Bi is bonded in a 7-coordinate geometry to six Ca, one Al, and one Bi atom. The Bi–Bi bond length is 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiO3 by Materials Project

KBiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.14 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.16 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.23 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.29 Å. In the fifth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.84 Å. In the sixth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.86 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.28 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.05 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.14 Å. In the tenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.11 Å. In the eleventh K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.06 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.12 Å. In the thirteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.06 Å. In the fourteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.83 Å. In the fifteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.13 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.86 Å. In the seventeenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.87 Å. In the eighteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.18 Å. There are eighteen inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.21 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.14–2.19 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.12–2.21 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.11–2.20 Å. In the fifth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the sixth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. In the seventh Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.12–2.20 Å. In the eighth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the ninth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Bi–O bond distances ranging from 2.10–2.20 Å. In the tenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Bi–O bond distances ranging from 2.14–2.20 Å. In the eleventh Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. In the twelfth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the thirteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.22 Å. In the fourteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.14–2.17 Å. In the fifteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the sixteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.12–2.20 Å. In the seventeenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the eighteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the third O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the fifth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one K1+ and two Bi5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Bi5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Bi5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two Bi5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the fifteenth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and two Bi5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the twentieth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-second O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Bi5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-ninth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Bi5+ atoms. In the thirty-third O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirty-fifth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Bi5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two Bi5+ atoms. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the forty-second O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4O5 by Materials Project

Bi4O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ 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 2.25–2.90 Å. In the second Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 trigonal pyramid, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.53 Å. In the third Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, corners with three equivalent BiO4 trigonal pyramids, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.45 Å. In the fourth Bi+2.50+ site, Bi+2.50+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with four BiO5 square pyramids and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+2.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr12Si2Bi2P16PbO72 by Materials Project

Zr12PbSi2Bi2P16O72 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.19 Å. In the second Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.28 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.17 Å. In the fourth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.26 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.96–2.27 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.15 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.18 Å. In the ninth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.96–2.31 Å. In the tenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.16 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.16 Å. In the twelfth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.13 Å. Pb is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.64 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.66 Å. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.64 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Zr, one Bi, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Zr, one Bi, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Zr, one Si, and one Bi atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Zr, one Bi, and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Zr, one Bi, and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to one Zr, one Bi, and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Zr, one Bi, and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to one Zr, one Bi, and one P atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Zr, one Si, and one Bi atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the forty-first O site, O is bonded in a 2-coordinate geometry to one Zr, one Bi, and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to one Zr, one Bi, and one P atom. In the forty-fourth O site, O i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Bi10O27 by Materials Project

Ba8Bi10O27 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.96–3.35 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent BiO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.07–3.26 Å. There are four inequivalent Bi+3.80+ sites. In the first Bi+3.80+ site, Bi+3.80+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight BiO6 octahedra. There are six shorter (2.87 Å) and six longer (3.01 Å) Bi–O bond lengths. In the second Bi+3.80+ site, Bi+3.80+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–13°. All Bi–O bond lengths are 2.24 Å. In the third Bi+3.80+ site, Bi+3.80+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Bi–O bond distances ranging from 2.19–2.23 Å. In the fourth Bi+3.80+ site, Bi+3.80+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Bi–O bond lengths are 2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Bi+3.80+ atoms to form distorted corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi+3.80+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Bi+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and three Bi+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6P2O15 by Materials Project

Bi6P2O15 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.62 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.72 Å. In the third Bi+3.33+ site, Bi+3.33+ 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. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.33+ atoms. In the eighth O2- site, O2- is bonded to four equivalent Bi+3.33+ atoms to form distorted edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4O5 by Materials Project

Bi4O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded in a T-shaped geometry to three O2- atoms. There are one shorter (2.20 Å) and two longer (2.38 Å) Bi–O bond lengths. In the second Bi+2.50+ site, Bi+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. In the third Bi+2.50+ site, Bi+2.50+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. In the fourth Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.50+ atoms. In the fourth O2- site, O2- is bonded to four Bi+2.50+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPd by Materials Project

PdBi crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.08 Å. There are a spread of Pd–Bi bond distances ranging from 2.89–3.34 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.92–3.12 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. The Pd–Pd bond length is 3.13 Å. There are a spread of Pd–Bi bond distances ranging from 2.90–3.29 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.92–3.12 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to seven Pd atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to seven Pd atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrBi2 by Materials Project

Bi2Zr crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 3.11–3.22 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 3.06–3.18 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three Zr and three Bi atoms. There are one shorter (3.13 Å) and two longer (3.24 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Zr atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Zr and two equivalent Bi atoms. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd5 by Materials Project

Pd5Bi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four Bi atoms to form a mixture of distorted corner, edge, and face-sharing PdBi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.90–2.98 Å. There are a spread of Pd–Bi bond distances ranging from 2.85–2.96 Å. In the second Pd site, Pd is bonded to eight Pd and four Bi atoms to form a mixture of distorted corner, edge, and face-sharing PdBi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.90–2.94 Å. There are a spread of Pd–Bi bond distances ranging from 2.85–2.96 Å. In the third Pd site, Pd is bonded to eight Pd and four Bi atoms to form a mixture of corner, edge, and face-sharing PdBi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.91–2.97 Å. There are two shorter (2.89 Å) and two longer (2.90 Å) Pd–Bi bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four Bi atoms to form a mixture of corner, edge, and face-sharing PdBi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.91–2.93 Å. There are two shorter (2.89 Å) and two longer (2.90 Å) Pd–Bi bond lengths. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.86–2.96 Å. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to six Pd and five Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.94–3.05 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Bi site, Bi is bonded in a distorted q6 geometry to eleven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Bi2Pd)4 by Materials Project

Ca3(PdBi2)4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted q6 geometry to two equivalent Pd and eight Bi atoms. Both Ca–Pd bond lengths are 3.12 Å. There are four shorter (3.36 Å) and four longer (3.45 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Pd and eight Bi atoms. There are a spread of Ca–Pd bond distances ranging from 3.15–3.19 Å. There are a spread of Ca–Bi bond distances ranging from 3.39–3.76 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ca, one Pd, and six Bi atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–Bi bond distances ranging from 2.83–3.06 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ca and six Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.89–2.96 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to four equivalent Ca and three Pd atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to four Ca and two equivalent Pd atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Pd atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to four Ca and three Pd atoms.

36 MATERIALS SCIENCE↗