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Materials Data on BaBi4(ClO3)2 by Materials Project

BaOBi2O3(BiOCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaOBi2O3 sheets oriented in the (0, 0, 1) direction and two BiOCl sheets oriented in the (0, 0, 1) direction. In each BaOBi2O3 sheet, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.73 Å. Bi3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In each BiOCl sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Cl bond lengths are 3.15 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

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Materials Data on Ba2BiRuO6 by Materials Project

Ba2RuBiO6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BiO6 octahedra, and faces with six equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.09 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent RuO6 octahedra, and faces with six equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.06–3.28 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BiO6 octahedra, faces with four BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are three shorter (1.91 Å) and three longer (2.10 Å) Ru–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent BiO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Bi–O bond distances ranging from 2.17–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Ru5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru5+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Bi3+ atoms.

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Materials Data on BaBi4(BrO3)2 by Materials Project

BaOBi2O3(BiOBr)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaOBi2O3 sheets oriented in the (0, 0, 1) direction and two BiOBr sheets oriented in the (0, 0, 1) direction. In each BaOBi2O3 sheet, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. Bi3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In each BiOBr sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.36 Å. All Bi–Br bond lengths are 3.26 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi3+ atoms.

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Materials Data on K2BiF5 by Materials Project

K2BiF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.72–2.98 Å. Bi3+ is bonded to seven F1- atoms to form edge-sharing BiF7 pentagonal bipyramids. There are a spread of Bi–F bond distances ranging from 2.24–2.52 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and one Bi3+ atom to form distorted corner-sharing FK4Bi square pyramids. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Bi3+ atom.

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Materials Data on AlBiSCl4 by Materials Project

AlBiSCl4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiS3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Al–Cl bond distances ranging from 2.13–2.20 Å. Bi3+ is bonded to three equivalent S2- and three Cl1- atoms to form BiS3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiS3Cl3 octahedra. There are a spread of Bi–S bond distances ranging from 2.68–2.73 Å. There are a spread of Bi–Cl bond distances ranging from 3.02–3.15 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.

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Materials Data on Cu3BiTe2ClO8 by Materials Project

Cu3Bi(TeO3)2O2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square pyramidal geometry to four O2- and one Cl1- atom. All Cu–O bond lengths are 2.00 Å. The Cu–Cl bond length is 2.73 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.00 Å. The Cu–Cl bond length is 3.07 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.84 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Bi3+, and one Te4+ atom. In the third O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCu3Bi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Bi3+, and one Te4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Cu2+ atoms.

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Materials Data on BiP(PbO2)4 by Materials Project

Pb4BiO4PO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Pb4BiO4PO4 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.97 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.06 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.92 Å. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.42 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. 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 trigonal non-coplanar geometry to two Pb2+ and one Bi3+ atom.

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Materials Data on AlBiTeCl4 by Materials Project

AlBiTeCl4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiTe3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Al–Cl bond distances ranging from 2.13–2.18 Å. Bi3+ is bonded to three equivalent Te2- and three Cl1- atoms to form distorted BiTe3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiTe3Cl3 octahedra. There are a spread of Bi–Te bond distances ranging from 2.99–3.05 Å. There are a spread of Bi–Cl bond distances ranging from 3.10–3.34 Å. Te2- is bonded in a 7-coordinate geometry to three equivalent Bi3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.81–4.08 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two equivalent Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom.

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Materials Data on AlBiSeCl4 by Materials Project

AlBiSeCl4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiSe3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. Bi3+ is bonded to three equivalent Se2- and three Cl1- atoms to form BiSe3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiSe3Cl3 octahedra. There are a spread of Bi–Se bond distances ranging from 2.80–2.86 Å. There are a spread of Bi–Cl bond distances ranging from 3.05–3.23 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

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Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.51 Å. There are four 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. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.

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Materials Data on RbBiC4(SN)4 by Materials Project

RbC4Bi(NS)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four N3- atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Rb–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. Bi3+ is bonded in a 8-coordinate geometry to four N3- and four S2- atoms. There are two shorter (2.71 Å) and two longer (2.93 Å) Bi–N bond lengths. There are two shorter (2.82 Å) and two longer (2.92 Å) Bi–S bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one Rb1+, one C4+, and one Bi3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Rb1+, one C4+, and one Bi3+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one C4+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one Bi3+ atom.

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Materials Data on TlBiF4 by Materials Project

TlBiF4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.59–3.01 Å. Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.53 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Tl1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent Tl1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing FTl3Bi tetrahedra. In the third F1- site, F1- is bonded to one Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing FTlBi3 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms.

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Materials Data on Sn4Bi2Se7 by Materials Project

Sn4Bi2Se7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Se2- atoms to form SnSe6 octahedra that share a cornercorner with one BiSe6 octahedra, corners with four SnSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with six SnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Sn–Se bond distances ranging from 2.87–3.21 Å. In the second Sn2+ site, Sn2+ is bonded to six Se2- atoms to form SnSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with three SnSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with eight SnSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Sn–Se bond distances ranging from 2.84–3.24 Å. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three SnSe6 octahedra, corners with three equivalent BiSe6 octahedra, edges with two equivalent BiSe6 octahedra, and edges with seven SnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Bi–Se bond distances ranging from 2.93–3.01 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Sn2+ and three equivalent Bi3+ atoms to form SeSn2Bi3 square pyramids that share corners with two equivalent SeSn5Bi octahedra, corners with five SeSn2Bi3 square pyramids, edges with three equivalent SeSn5Bi octahedra, and edges with four SeSn2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the second Se2- site, Se2- is bonded to four Sn2+ and one Bi3+ atom to form SeSn4Bi square pyramids that share a cornercorner with one SeSn5Bi octahedra, corners with five SeSn2Bi3 square pyramids, edges with five equivalent SeSn5Bi octahedra, and edges with three SeSn2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third Se2- site, Se2- is bonded to five Sn2+ and one Bi3+ atom to form SeSn5Bi octahedra that share corners with two equivalent SeSn5Bi octahedra, corners with three SeSn2Bi3 square pyramids, edges with three equivalent SeSn5Bi octahedra, and edges with eight SeSn2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth Se2- site, Se2- is bonded in a square co-planar geometry to two equivalent Sn2+ and two equivalent Bi3+ atoms.

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Materials Data on KBiH10C4O13 by Materials Project

KC4BiH6O11(H2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen water molecules and one KC4BiH6O11 framework. In the KC4BiH6O11 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are three shorter (2.78 Å) and four longer (2.82 Å) K–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.46–2.51 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.

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Materials Data on CaGaBiB2O7 by Materials Project

CaGaBBiO6BO crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional and consists of four boron monoxide molecules and one CaGaBBiO6 framework. In the CaGaBBiO6 framework, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Ca–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Ga–O bond lengths are 1.91 Å. In the second Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ga–O bond lengths are 1.89 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. Bi3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ga3+, one Bi3+, and one O2- atom. The O–O bond length is 1.59 Å. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms.

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Materials Data on BiRu2O7 by Materials Project

Ru2BiO7 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ru+5.50+ sites. In the first Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ru–O bond distances ranging from 1.89–1.98 Å. In the second Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Ru–O bond distances ranging from 1.88–2.00 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru+5.50+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ru+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ru+5.50+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ru+5.50+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Bi3+ atoms.

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Materials Data on LiSiBiO4 by Materials Project

LiSiBiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms.

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DOE OSTI2020

Materials Data on LiSiBiO4 by Materials Project

LiSiBiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.54 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Si4+, and one Bi3+ atom.

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