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DOE OSTI2020

Materials Data on Bi2Pd(SeO3)4 by Materials Project

Bi2Pd(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.04 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.87 Å. There are two inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the second Se+3.50+ site, Se+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pd4+, one Bi3+, and one Se+3.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Pd4+ and one Se+3.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and one Se+3.50+ atom.

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Materials Data on BiC4S2Cl3O2 by Materials Project

C4BiS2O2Cl3 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one C4BiS2O2Cl3 sheet oriented in the (2, 0, 1) direction. there are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one S2- atom. The C–C bond length is 1.24 Å. The C–S bond length is 1.67 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. In the third C2+ site, C2+ is bonded in a linear geometry to two C2+ atoms. There is one shorter (1.27 Å) and one longer (1.30 Å) C–C bond length. In the fourth C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one S2- atom. The C–S bond length is 1.61 Å. Bi3+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.84 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.53–3.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C2+, one O2-, and one Cl1- atom. The S–O bond length is 1.52 Å. The S–Cl bond length is 2.19 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C2+ and one O2- atom. The S–O bond length is 1.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi3+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BiAsO4 by Materials Project

BiAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one As5+ atom.

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Materials Data on Ag5BiO4 by Materials Project

Ag5BiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.12 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.62 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.21 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.19 Å. In the sixth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Ag–O bond lengths. Bi3+ is bonded to five O2- atoms to form edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.20–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ag1+ and one Bi3+ atom to form corner-sharing OAg3Bi tetrahedra. In the second O2- site, O2- is bonded to three Ag1+ and one Bi3+ atom to form corner-sharing OAg3Bi tetrahedra. In the third O2- site, O2- is bonded to three Ag1+ and one Bi3+ atom to form distorted corner-sharing OAg3Bi tetrahedra. In the fourth O2- site, O2- is bonded to two Ag1+ and two equivalent Bi3+ atoms to form distorted OAg2Bi2 tetrahedra that share corners with eight OAg3Bi tetrahedra and an edgeedge with one OAg2Bi2 tetrahedra.

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Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.69 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom.

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Materials Data on CsGeBiS4 by Materials Project

CsGeBiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.95 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.26 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.45 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ge4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Ge4+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ge4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ge4+, and two equivalent Bi3+ atoms.

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Materials Data on BiSeClO3 by Materials Project

BiSeO3Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.67 Å. There are a spread of Bi–Cl bond distances ranging from 2.99–3.05 Å. Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms.

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Materials Data on BiSeClO3 by Materials Project

BiSeO3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.72 Å. There are one shorter (2.73 Å) and one longer (2.95 Å) Bi–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one Se4+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms.

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Materials Data on BiBPbO4 by Materials Project

PbBiBO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.77 Å. Bi3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.61 Å. There are four 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+, one Pb2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms.

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Materials Data on BiPPbO5 by Materials Project

PbBiOPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with two equivalent BiO5 square pyramids, corners with two equivalent PO4 tetrahedra, edges with three equivalent PbO8 hexagonal bipyramids, edges with three equivalent BiO5 square pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.48–2.97 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent PbO8 hexagonal bipyramids, corners with three equivalent PO4 tetrahedra, edges with three equivalent PbO8 hexagonal bipyramids, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.39 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO8 hexagonal bipyramids, corners with three equivalent BiO5 square pyramids, and edges with two equivalent PbO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form distorted edge-sharing OBi2Pb2 tetrahedra. 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 1-coordinate geometry to one Pb2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom.

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Materials Data on CaBi2B2O7 by Materials Project

CaBi2B2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.89 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and one Bi3+ atom.

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Materials Data on CsSiBiS4 by Materials Project

CsSiBiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.86 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.18 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Si4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Si4+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Si4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Si4+, and one Bi3+ atom.

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Materials Data on BiPO4 by Materials Project

BiPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.84 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom.

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Materials Data on RbGeBiS4 by Materials Project

RbGeBiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.40–3.71 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.26 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.40 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Ge4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Ge4+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ge4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one Ge4+, and two equivalent Bi3+ atoms.

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Materials Data on BiTeIO3 by Materials Project

BiTeO3I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiTeO3I sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.31–2.66 Å. The Bi–I bond length is 3.10 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two equivalent Te4+ atoms. I1- is bonded in a 1-coordinate geometry to one Bi3+ atom.

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Materials Data on BiP3Pb4O13 by Materials Project

Pb4BiP3O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first 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 2.28–3.05 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.25 Å. In the third 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 2.28–2.76 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms.

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Materials Data on NbBi(TeO4)2 by Materials Project

BiNbTe2O8 crystallizes in the orthorhombic Pbca 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 10–22°. There are a spread of Nb–O bond distances ranging from 1.83–2.31 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.77 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.29 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Bi3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Bi3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms.

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Materials Data on RbSiBiS4 by Materials Project

RbBiSiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.67 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Si4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one Si4+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Si4+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Si4+, and two equivalent Bi3+ atoms.

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