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Materials Data on VZnBiO5 by Materials Project

VZnBiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent BiO5 square pyramids and corners with four equivalent ZnO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two equivalent BiO5 square pyramids, corners with four equivalent VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.12 Å. Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three equivalent VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Bi3+ atoms.

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Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.35 Å) and two longer (2.54 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on BiBPbO4 by Materials Project

PbBiBO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. Pb2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.04 Å. Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.22–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, one Pb2+, and one Bi3+ atom.

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Materials Data on NaMg30BiO32 by Materials Project

NaMg30BiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.28 Å) Na–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.00–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.17 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.24 Å) and four longer (2.30 Å) Bi–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg5Bi octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form OMg5Bi octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of corner and edge-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 2.02–2.15 Å. In the sixth O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.21 Å) and two longer (2.25 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.10 Å) and two longer (2.18 Å) O–Mg bond lengths. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the ninth O2- site, O2- is bonded to one Na1+, four equivalent Mg2+, and one Bi3+ atom to form ONaMg4Bi octahedra that share corners with six ONaMg4Bi octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg4Bi octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg4Bi octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.11 Å) and two longer (2.15 Å) O–Mg bond lengths. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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Materials Data on LaMn2BiO6 by Materials Project

LaMn2BiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.72 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Mn3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two equivalent Mn3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Mn3+ atoms to form distorted corner-sharing OLa2Mn2 tetrahedra.

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Materials Data on GdFe2BiO6 by Materials Project

GdFe2BiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.60 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two equivalent Fe3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Gd3+, two equivalent Fe3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 tetrahedra.

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Materials Data on Ti3NbZnBi3O14 by Materials Project

Ti3NbZnBi3O14 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with five equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with three equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–O bond lengths are 2.01 Å. Zn2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.90 Å) and six longer (2.69 Å) Zn–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids, an edgeedge with one NbO6 octahedra, and edges with five equivalent TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Nb5+, one Zn2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Bi3+ atoms to form corner-sharing OZnBi3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on BiPbO2F by Materials Project

BiPbO2F crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BiPbO2F sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.43 Å. Bi3+ is bonded in a 7-coordinate geometry to four O2- and three equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.61–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pb2+ and three equivalent Bi3+ atoms to form distorted OBi3Pb tetrahedra that share corners with six equivalent OBi3Pb tetrahedra and edges with three equivalent OBiPb3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Pb2+ and one Bi3+ atom to form OBiPb3 tetrahedra that share corners with six equivalent OBiPb3 tetrahedra and edges with three equivalent OBi3Pb tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

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Materials Data on BiI3 by Materials Project

BiI3 is Chromium trichloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiI3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.08–3.16 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. 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 equivalent Bi3+ atoms.

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Materials Data on Bi12RuO20 by Materials Project

RuBi12O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ru4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ru–O bond lengths are 1.90 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ru4+ and three equivalent Bi3+ atoms to form distorted corner-sharing OBi3Ru tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TlBiPbS3 by Materials Project

TlPbBiS3 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent TlS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Tl–S bond distances ranging from 3.00–3.26 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent PbS6 octahedra, edges with five equivalent TlS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Pb–S bond distances ranging from 2.86–3.26 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, edges with five equivalent TlS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Bi–S bond distances ranging from 2.82–3.00 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second S2- site, S2- is bonded to two equivalent Tl1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third S2- site, S2- is bonded to two equivalent Tl1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.

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Materials Data on NaTi2BiO6 by Materials Project

NaTi2BiO6 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.79 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.46 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Ti4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ti4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ti4+, and one Bi3+ atom.

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Materials Data on Cu2AgBiPbS4 by Materials Project

AgCu2PbBiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent Cu1+ and four S2- atoms. Both Ag–Cu bond lengths are 2.71 Å. There are a spread of Ag–S bond distances ranging from 2.52–3.08 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two equivalent Ag1+ and four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–3.07 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to one Pb2+ and three S2- atoms. The Cu–Pb bond length is 3.00 Å. There are two shorter (2.28 Å) and one longer (2.34 Å) Cu–S bond lengths. Pb2+ is bonded in a 5-coordinate geometry to one Cu1+ and seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.92–3.39 Å. Bi3+ is bonded to six S2- atoms to form edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.76–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, two equivalent Pb2+, and three equivalent Bi3+ atoms to form distorted edge-sharing SAgBi3Pb2 octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, three Cu1+, and two equivalent Pb2+ atoms.

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Materials Data on Ba2ScTi2BiO9 by Materials Project

Ba2ScTi2BiO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five equivalent BiO12 cuboctahedra, corners with seven equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent ScO6 octahedra, and faces with six equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.93 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.02 Å) and four longer (2.11 Å) Sc–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with two equivalent BiO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.79–2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, two equivalent Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sc3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Sc3+, one Ti4+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi2PbF8 by Materials Project

PbBi2F8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pb2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Pb–F bond lengths are 2.60 Å. Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.26–2.62 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing FBi2Pb2 tetrahedra. In the second F1- site, F1- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing FBi4 tetrahedra. In the third F1- site, F1- is bonded in a single-bond geometry to one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Bi2(TeO6)3 by Materials Project

Ba6Bi2(TeO6)3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent BiO6 octahedra, and faces with four TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.24 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent BiO6 octahedra, and faces with four TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.26 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six TeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.30–2.33 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is two shorter (1.91 Å) and four longer (1.99 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Bi3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Bi3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3BiAu14 by Materials Project

Ca3Au14Bi crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to sixteen Au+0.64- atoms. There are a spread of Ca–Au bond distances ranging from 3.26–3.48 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to fifteen Au+0.64- atoms. There are a spread of Ca–Au bond distances ranging from 3.25–3.40 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to thirteen Au+0.64- atoms. There are a spread of Ca–Au bond distances ranging from 3.27–3.51 Å. There are eight inequivalent Au+0.64- sites. In the first Au+0.64- site, Au+0.64- is bonded to four Ca2+ and twelve Au+0.64- atoms to form distorted AuCa4Au12 tetrahedra that share faces with fifteen AuCa3BiAu8 cuboctahedra and faces with nine AuCa4Au12 tetrahedra. There are a spread of Au–Au bond distances ranging from 3.25–3.35 Å. In the second Au+0.64- site, Au+0.64- is bonded to four Ca2+ and twelve Au+0.64- atoms to form distorted AuCa4Au12 tetrahedra that share corners with three equivalent AuCa3BiAu8 cuboctahedra, a faceface with one AuCa3Bi3Au6 cuboctahedra, and faces with nine AuCa4Au12 tetrahedra. There are a spread of Au–Au bond distances ranging from 3.26–3.32 Å. In the third Au+0.64- site, Au+0.64- is bonded in a 12-coordinate geometry to three Ca2+, seven Au+0.64-, and two equivalent Bi3+ atoms. There are a spread of Au–Au bond distances ranging from 2.76–2.93 Å. Both Au–Bi bond lengths are 3.33 Å. In the fourth Au+0.64- site, Au+0.64- is bonded to three Ca2+, eight Au+0.64-, and one Bi3+ atom to form distorted AuCa3BiAu8 cuboctahedra that share corners with six AuCa3BiAu8 cuboctahedra, a cornercorner with one AuCa4Au12 tetrahedra, edges with two equivalent AuCa3BiAu8 cuboctahedra, faces with eleven AuCa3BiAu8 cuboctahedra, and faces with four equivalent AuCa4Au12 tetrahedra. There are a spread of Au–Au bond distances ranging from 2.76–2.90 Å. The Au–Bi bond length is 3.43 Å. In the fifth Au+0.64- site, Au+0.64- is bonded in a 12-coordinate geometry to three Ca2+ and nine Au+0.64- atoms. There are a spread of Au–Au bond distances ranging from 2.77–2.83 Å. In the sixth Au+0.64- site, Au+0.64- is bonded to three equivalent Ca2+, six Au+0.64-, and three equivalent Bi3+ atoms to form distorted AuCa3Bi3Au6 cuboctahedra that share corners with six equivalent AuCa3BiAu8 cuboctahedra, edges with six equivalent AuCa3Bi3Au6 cuboctahedra, faces with nine equivalent AuCa3BiAu8 cuboctahedra, and faces with four AuCa4Au12 tetrahedra. All Au–Bi bond lengths are 3.26 Å. In the seventh Au+0.64- site, Au+0.64- is bonded in a 12-coordinate geometry to three equivalent Ca2+ and nine Au+0.64- atoms. In the eighth Au+0.64- site, Au+0.64- is bonded in a 12-coordinate geometry to three equivalent Ca2+ and nine Au+0.64- atoms. Bi3+ is bonded in a 12-coordinate geometry to twelve Au+0.64- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Y2FeCu3BiO12 by Materials Project

Sr3Y2FeCu3BiO12 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.31–3.04 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 trigonal bipyramids that share corners with two equivalent YO6 octahedra, corners with three equivalent FeO5 square pyramids, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.13–2.24 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with two equivalent YO5 trigonal bipyramids, corners with two equivalent CuO5 trigonal bipyramids, and a faceface with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Y–O bond distances ranging from 2.17–2.43 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent CuO6 octahedra and corners with three equivalent YO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent YO6 octahedra, corners with two equivalent YO5 trigonal bipyramids, an edgeedge with one YO5 trigonal bipyramid, edges with two equivalent CuO5 trigonal bipyramids, and a faceface with one YO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Cu–O bond distances ranging from 1.91–2.30 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.02 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent YO6 octahedra and corners with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+, one Y3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Y3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Y3+, one Cu2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+, one Y3+, one Fe3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Y3+, and three Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Fe3+, one Cu2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Y3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗