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DOE OSTI2020

Materials Data on YbGeBiO5 by Materials Project

YbBiGeO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one BiO5 square pyramid, corners with five equivalent GeO4 tetrahedra, edges with three equivalent YbO7 pentagonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Yb–O bond distances ranging from 2.33–2.52 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent YbO7 pentagonal bipyramids and corners with three equivalent BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with three equivalent GeO4 tetrahedra, edges with two equivalent YbO7 pentagonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Ge4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form edge-sharing OYb2Bi2 tetrahedra.

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Materials Data on Li9Bi3P8O29 by Materials Project

Li9Bi3P8O29 crystallizes in the trigonal P-3c1 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 distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There is one shorter (1.78 Å) and three longer (2.13 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.49 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.38 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 corners with two equivalent BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

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Materials Data on Cu3BiS3 by Materials Project

Cu3BiS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.33 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom.

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Materials Data on BiBr3 by Materials Project

BiBr3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiBr3 sheet oriented in the (1, 0, 0) direction. Bi3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.73–3.59 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Bi3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Bi3+ atoms.

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Materials Data on Cu2BiPO6 by Materials Project

BiCu2PO6 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 to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.25 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Cu2+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra.

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Materials Data on CuBiPbS3 by Materials Project

PbCuBiS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.42 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.31 Å. Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+, three equivalent Pb2+, and two equivalent Bi3+ atoms.

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Materials Data on Cu3BiSe2BrO8 by Materials Project

Cu3Bi(SeO4)2Br crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one Cu3Bi(SeO4)2 framework. In the Cu3Bi(SeO4)2 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. 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 (1.99 Å) Cu–O bond length. 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 2.30–2.85 Å. Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 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 to three Cu2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCu3Bi tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Bi3+, and one Se1+ atom.

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Materials Data on Bi12PbO20 by Materials Project

PbBi12O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Pb4+ is bonded to four equivalent O2- atoms to form PbO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Pb–O bond lengths are 2.11 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one PbO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to one Pb4+ and three equivalent Bi3+ atoms to form corner-sharing OBi3Pb tetrahedra.

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Materials Data on Cu2BiAsO6 by Materials Project

Cu2BiAsO6 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 rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.50 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.88 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO5 square pyramids. There is two shorter (1.70 Å) and two longer (1.77 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Bi3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded to two Cu2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCu2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one As5+ atom.

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Materials Data on Cu3BiSe2IO8 by Materials Project

Cu3BiSe2O8I crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent I1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–I bond lengths are 3.24 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent I1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–I bond lengths are 3.20 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 2.29–2.93 Å. Se4+ is bonded in a trigonal non-coplanar 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 3-coordinate geometry to one Cu2+, one Bi3+, and one Se4+ atom. In the second O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OCu3Bi tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom. I1- is bonded in a distorted hexagonal planar geometry to six Cu2+ atoms.

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Materials Data on EuBi2IO4 by Materials Project

EuBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.46 Å) Eu–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.28 Å. There are a spread of Bi–I bond distances ranging from 3.66–3.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OEu2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OEu2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.

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Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are two shorter (1.96 Å) and two longer (2.24 Å) Li–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are two shorter (2.34 Å) and four longer (2.35 Å) Bi–O bond lengths. 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 BiO6 octahedra, corners with two equivalent PO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.48–1.62 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 and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. 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 in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

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Materials Data on LiSiBiO4 by Materials Project

LiSiBiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.71 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Si4+, and one Bi3+ atom to form distorted corner-sharing OLi2SiBi trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Si4+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom.

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Materials Data on BiBr3 by Materials Project

BiBr3 is Chromium trichloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiBr3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are four shorter (2.90 Å) and two longer (2.91 Å) Bi–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.

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Materials Data on Bi2OF4 by Materials Project

Bi2OF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.38–2.61 Å. O2- is bonded to four equivalent Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiSiBiO4 by Materials Project

LiSiBiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–72°. There are a spread of Li–O bond distances ranging from 2.19–2.31 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–72°. There are a spread of Bi–O bond distances ranging from 2.29–2.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Si4+, and one Bi3+ atom.

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Materials Data on Li3BiS3 by Materials Project

Li3BiS3 is Aluminum carbonitride-like structured and 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 S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.58 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.61 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.51 Å. Bi3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and two equivalent Bi3+ atoms.

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Materials Data on Li3BiS3 by Materials Project

Li3BiS3 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 S2- atoms to form a mixture of distorted corner and edge-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.28–2.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.86 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.32–2.65 Å. Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and two equivalent Bi3+ atoms.

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