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DOE OSTI2020

Materials Data on Cs6Bi4O9 by Materials Project

Cs6Bi4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.68 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.73 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.87–3.23 Å. In the fourth Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 pentagonal pyramids that share a cornercorner with one CsO5 trigonal bipyramid, an edgeedge with one CsO6 pentagonal pyramid, and a faceface with one CsO5 trigonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.09–3.30 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.38 Å. In the sixth Cs1+ site, Cs1+ is bonded to five O2- atoms to form a mixture of distorted corner and face-sharing CsO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.02–3.53 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.16 Å. 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 2.06–2.86 Å. In the fourth Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Cs1+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Bi4Pb2S9 by Materials Project

Cu2Pb2Bi4S9 crystallizes in the orthorhombic Pnma 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 two equivalent BiS6 octahedra and corners with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 86°. There are one shorter (2.31 Å) and three longer (2.38 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.34–2.43 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.23 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.32 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with two equivalent CuS4 tetrahedra, edges with four BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.74–3.03 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.48 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share a cornercorner with one CuS4 tetrahedra and edges with four BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.74–3.05 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 2.63–3.44 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and two Bi3+ atoms. In the second S2- site, S2- is bonded to one Cu1+, one Pb2+, and four Bi3+ atoms to form distorted SCuBi4Pb octahedra that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and five Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+, three equivalent Pb2+, and two equivalent Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and three equivalent Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the ninth S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(BiI4)4 by Materials Project

Cu3(BiI4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four BiI6 octahedra and corners with two equivalent CuI4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are one shorter (2.57 Å) and three longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four equivalent BiI6 octahedra and a cornercorner with one CuI4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Cu–I bond distances ranging from 2.52–2.94 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three CuI4 tetrahedra and a faceface with one BiI6 octahedra. There are a spread of Cu–I bond distances ranging from 2.55–2.67 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with three equivalent CuI4 tetrahedra, an edgeedge with one BiI6 octahedra, and a faceface with one CuI4 tetrahedra. There are a spread of Bi–I bond distances ranging from 3.03–3.25 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share a cornercorner with one CuI4 tetrahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.40 Å. In the third Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with two equivalent CuI4 tetrahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.04–3.18 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Cu+1.33+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Cu+1.33+ and one Bi3+ atom. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to one Cu+1.33+ and two equivalent Bi3+ atoms. In the twelfth I1- site, I1- is bonded in a water-like geometry to two Cu+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pb2S5 by Materials Project

Pb2Bi2S5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.41 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.59 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with three equivalent PbS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with four equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pb–S bond distances ranging from 2.79–3.15 Å. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. There are a spread of Pb–S bond distances ranging from 2.72–3.32 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 BiS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–S bond distances ranging from 2.69–3.09 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with four BiS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Bi–S bond distances ranging from 2.63–3.22 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Bi–S bond distances ranging from 2.60–3.32 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with four BiS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Bi–S bond distances ranging from 2.58–3.50 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 4°. In the second S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 4°. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Pb2+ and three Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Bi4O9 by Materials Project

Bi4La2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.83 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.67 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.00 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 2.15–2.59 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 2.19–3.09 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.90 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 trigonal pyramids that share corners with seven OLa3Bi tetrahedra, corners with two equivalent OLaBi3 trigonal pyramids, and edges with three OLa3Bi tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa3Bi tetrahedra, corners with two equivalent OLaBi3 trigonal pyramids, edges with five OLa3Bi tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the third O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with ten OLa3Bi tetrahedra, corners with two equivalent OLaBi3 trigonal pyramids, edges with three OLa3Bi tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 trigonal pyramids that share corners with four OLa3Bi tetrahedra, corners with two equivalent OLaBi3 trigonal pyramids, and edges with three OLa3Bi tetrahedra. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the sixth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 tetrahedra that share corners with five OLa3Bi tetrahedra, corners with five OLaBi3 trigonal pyramids, and edges with three OLa3Bi tetrahedra. In the seventh O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with eleven OLa3Bi tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, edges with three OLa3Bi tetrahedra, and edges with two equivalent OLaBi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa3Bi tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, edges with four OLa3Bi tetrahedra, and edges with two equivalent OLaBi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi7(O2F3)3 by Materials Project

Bi7(O2F3)3 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.19 Å) and one longer (2.23 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.17–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to six O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.86 Å. There are one shorter (2.47 Å) and one longer (2.76 Å) Bi–F bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.26–2.46 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.74 Å. There are a spread of Bi–F bond distances ranging from 2.28–2.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the fourth 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 2-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing FBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbBi4BrO8 by Materials Project

Bi4NbO8Br crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.75 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.47–3.63 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.86 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are three shorter (2.24 Å) and one longer (2.33 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.50–3.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. Br1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Bi8Pb6S19 by Materials Project

Cu2Pb6Bi8S19 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Cu–S bond distances ranging from 2.28–2.42 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.00–3.47 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Pb–S bond distances ranging from 2.86–3.08 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with four BiS6 octahedra, edges with three BiS6 octahedra, and edges with six PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Pb–S bond distances ranging from 2.79–3.29 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 PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three PbS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Bi–S bond distances ranging from 2.61–3.41 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent PbS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–S bond distances ranging from 2.66–3.10 Å. In the third Bi3+ site, Bi3+ 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 equivalent BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–S bond distances ranging from 2.63–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three PbS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with four equivalent BiS6 octahedra, and edges with three equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Bi–S bond distances ranging from 2.78–2.87 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to six Pb2+ atoms to form edge-sharing SPb6 octahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to three Pb2+ and three Bi3+ atoms to form distorted SBi3Pb3 octahedra that share corners with two equivalent SBi5Pb octahedra and edges with seven SPb6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the sixth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form a mixture of edge and corner-sharing SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 3°. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pb2+ and one Bi3+ atom. In the tenth S2- site, S2- is bonded to five Bi3+ atoms to form edge-sharing SBi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi7O5F11 by Materials Project

Bi7F11O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.37 Å. There are a spread of Bi–F bond distances ranging from 2.30–2.73 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two O2- and five F1- atoms. There are one shorter (2.16 Å) and one longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.33–2.67 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.19 Å) and two longer (2.37 Å) Bi–O bond lengths. There are two shorter (2.82 Å) and two longer (2.85 Å) Bi–F bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.24–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBi8W(BrO8)2 by Materials Project

TiWBi8(O8Br)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ti–O bond distances ranging from 1.85–2.27 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of W–O bond distances ranging from 1.87–2.07 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.47–3.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. There are a spread of Bi–Br bond distances ranging from 3.43–3.57 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.80 Å. In the fourth 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 2.27–2.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one W6+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one W6+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. Br1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi3(PO5)2 by Materials Project

LiBi3(PO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one BiO5 square pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.25 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 2.27–3.04 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 2.29–2.96 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.20–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two equivalent BiO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO5 square pyramid and corners with two equivalent LiO5 square pyramids. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+ and three Bi3+ atoms to form distorted edge-sharing OLiBi3 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Bi3+ atoms to form distorted edge-sharing OLiBi3 tetrahedra. 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 single-bond geometry to two Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi2(PO4)3 by Materials Project

Li3Bi2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, corners with four PO4 tetrahedra, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.66 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.42 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 pentagonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.45 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO6 pentagonal pyramids, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO6 pentagonal pyramids, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO6 pentagonal pyramids, and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Bi3+, and one P5+ atom to form distorted corner-sharing OLi2BiP trigonal pyramids. 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 to two Li1+, one Bi3+, and one P5+ atom to form distorted corner-sharing OLi2BiP tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BiS2)2 by Materials Project

Ba(BiS2)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.48 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.57 Å. There are four inequivalent Bi3+ sites. In the first 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 58°. There are a spread of Bi–S bond distances ranging from 2.71–3.01 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing BiS6 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Bi–S bond distances ranging from 2.59–3.56 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.57–3.48 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.65–3.02 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ba2+ and five Bi3+ atoms to form distorted SBaBi5 octahedra that share corners with two equivalent SBaBi5 octahedra, corners with four SBa2Bi3 trigonal bipyramids, edges with seven SBaBi5 octahedra, and edges with three SBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 trigonal bipyramids that share corners with four SBaBi5 octahedra, corners with three equivalent SBa2Bi3 square pyramids, corners with two equivalent SBa2Bi3 trigonal bipyramids, edges with three SBaBi5 octahedra, and edges with four SBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–48°. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 trigonal bipyramids that share corners with four equivalent SBaBi5 octahedra, corners with two equivalent SBa2Bi3 square pyramids, corners with two equivalent SBa4Bi trigonal bipyramids, an edgeedge with one SBaBi5 octahedra, edges with three equivalent SBa2Bi3 square pyramids, and edges with five SBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–41°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded to one Ba2+ and five Bi3+ atoms to form distorted SBaBi5 octahedra that share corners with two equivalent SBaBi5 octahedra, corners with five SBa2Bi3 trigonal bipyramids, edges with five SBaBi5 octahedra, edges with two equivalent SBa2Bi3 square pyramids, and edges with five SBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the seventh S2- site, S2- is bonded to four Ba2+ and one Bi3+ atom to form distorted SBa4Bi trigonal bipyramids that share a cornercorner with one SBaBi5 octahedra, corners with two equivalent SBa2Bi3 square pyramids, corners with two equivalent SBa2Bi3 trigonal bipyramids, edges with four SBaBi5 octahedra, an edgeedge with one SBa2Bi3 square pyramid, and edges with five SBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the eighth S2- site, S2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 square pyramids that share corners with seven SBa2Bi3 trigonal bipyramids, edges with two equivalent SBaBi5 octahedra, edges with two equivalent SBa2Bi3 square pyramids, and edges with four SBa2Bi3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5(BiS4)3 by Materials Project

In5(BiS4)3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.66 Å) and four longer (2.68 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.54 Å) and four longer (2.75 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of In–S bond distances ranging from 2.55–2.70 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of In–S bond distances ranging from 2.60–2.69 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.56–2.84 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of In–S bond distances ranging from 2.53–2.86 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.43 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.30 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.42 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two In3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted edge-sharing SIn2Bi3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent In3+ and three Bi3+ atoms. In the sixth S2- site, S2- is bonded to five In3+ atoms to form a mixture of corner and edge-sharing SIn5 square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6P4PbO20 by Materials Project

PbBi6O4(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.76 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 2.15–2.94 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 2.28–2.81 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 2.22–2.76 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiAuBr6 by Materials Project

AuBiBr6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.46 Å) and two longer (2.48 Å) Au–Br bond lengths. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. All Au–Br bond lengths are 2.47 Å. In the third Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Au–Br bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.79–3.40 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.91–3.23 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Au3+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the ninth Br1- site, Br1- is bonded in a water-like geometry to two Bi3+ atoms. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Bi3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the twelfth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBi6(PO5)4 by Materials Project

BaBi6(PO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.10 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 2.29–2.91 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 2.16–2.93 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 2.21–2.73 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OBaBi3 tetrahedra and edges with two OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to one Ba2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBaBi3 tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBi6(PO5)4 by Materials Project

CaBi6(PO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.70 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.42 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 2.22–2.73 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 2.27–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OCaBi3 tetrahedra and edges with two OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one 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. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCaBi3 tetrahedra.

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