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DOE OSTI2020

Materials Data on Li3BiS3 by Materials Project

Li3BiS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with five LiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.94 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.55 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.57–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five 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 to four Li1+ and one Bi3+ atom to form distorted corner-sharing SLi4Bi square pyramids.

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Materials Data on Bi2SeO6 by Materials Project

Bi2SeO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Bi3+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.89 Å. Se6+ is bonded to six O2- atoms to form corner-sharing SeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.75 Å) and four longer (1.97 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ and two equivalent Se6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Bi3+ and one Se6+ atom. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TiBi2O5 by Materials Project

Bi2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OTiBi3 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiBiB2O5 by Materials Project

LiB2BiO5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.03 Å) Li–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiSiBiO4 by Materials Project

LiSiBiO4 is Chalcostibite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three equivalent BiO5 square pyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO5 square pyramids, corners with two equivalent SiO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent BiO5 square pyramids, corners with two equivalent SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, edges with two equivalent BiO5 square pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ 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 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Bi3+ atoms.

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Materials Data on LiSiBi3O7 by Materials Project

LiSiBi3O7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted face-sharing LiO6 octahedra. There are three shorter (1.98 Å) and three longer (2.35 Å) Li–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi3+ atoms.

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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 are two shorter (1.88 Å) and two longer (2.49 Å) Li–O bond lengths. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.48–1.63 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 18–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ 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 distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

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Materials Data on Li2BiP3O10 by Materials Project

Li2BiP3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.95 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Bi–O bond distances ranging from 2.30–2.58 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.52–1.61 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 1.52–1.68 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven 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 distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li3Bi(PO4)2 by Materials Project

Li3Bi(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 56–77°. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent BiO6 octahedra, corners with four equivalent PO4 tetrahedra, and corners with six equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are two shorter (2.05 Å) and two longer (2.07 Å) Li–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.28–2.57 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra, corners with four equivalent LiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K3BiPCO7 by Materials Project

K3CBiPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.20 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.36 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.33 Å. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.47 Å. 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one C3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Li2BiS3 by Materials Project

Li2BiS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S+1.67- atoms to form LiS5 trigonal bipyramids that share corners with two equivalent BiS6 octahedra, corners with three equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with four equivalent BiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and edges with three equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–73°. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. In the second Li1+ site, Li1+ is bonded to four S+1.67- atoms to form distorted LiS4 tetrahedra that share corners with four equivalent BiS6 octahedra, corners with three equivalent LiS5 trigonal bipyramids, edges with two equivalent BiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–86°. There are a spread of Li–S bond distances ranging from 2.39–2.64 Å. Bi3+ is bonded to six S+1.67- atoms to form distorted BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two equivalent BiS6 octahedra, edges with two equivalent LiS4 tetrahedra, and edges with four equivalent LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Bi–S bond distances ranging from 2.69–3.33 Å. There are three inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Bi3+ atoms. In the second S+1.67- site, S+1.67- is bonded to three Li1+ and two equivalent Bi3+ atoms to form distorted SLi3Bi2 square pyramids that share a cornercorner with one SLi4Bi2 octahedra, corners with two equivalent SLi3Bi2 square pyramids, edges with five equivalent SLi4Bi2 octahedra, and an edgeedge with one SLi3Bi2 square pyramid. The corner-sharing octahedral tilt angles are 21°. In the third S+1.67- site, S+1.67- is bonded to four Li1+ and two equivalent Bi3+ atoms to form distorted SLi4Bi2 octahedra that share corners with two equivalent SLi4Bi2 octahedra, a cornercorner with one SLi3Bi2 square pyramid, edges with three equivalent SLi4Bi2 octahedra, and edges with five equivalent SLi3Bi2 square pyramids. The corner-sharing octahedral tilt angles are 12°.

36 MATERIALS SCIENCE↗
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Materials Data on Li2BiBO4 by Materials Project

Li2BBiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.56 Å) B–O bond length. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one B3+, and two equivalent Bi3+ atoms.

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Materials Data on Li2BiBO4 by Materials Project

Li2BBiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one B3+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li5BiO4 by Materials Project

Li5BiO4 is Aluminum carbonitride-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, edges with four LiO4 tetrahedra, and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.28 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.14 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.04 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. All Li–O bond lengths are 2.11 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BiO4 trigonal pyramids and edges with six LiO4 tetrahedra. All Li–O bond lengths are 1.91 Å. Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with sixteen LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Bi3+ atom to form distorted OLi5Bi octahedra that share corners with two equivalent OLi5Bi octahedra, a cornercorner with one OLi6Bi pentagonal bipyramid, edges with four equivalent OLi5Bi octahedra, and edges with two equivalent OLi6Bi pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–66°. In the second O2- site, O2- is bonded to six Li1+ and one Bi3+ atom to form distorted OLi6Bi pentagonal bipyramids that share corners with two equivalent OLi5Bi octahedra, edges with four equivalent OLi5Bi octahedra, and edges with five equivalent OLi6Bi pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom.

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Materials Data on Li4Bi2O5 by Materials Project

Li4Bi2O5 crystallizes in the orthorhombic Pnna 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 edge-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.84 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.88 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 2.11–2.33 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+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Bi3+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra.

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Materials Data on Li4Bi2C4SO16 by Materials Project

Li4C4Bi2SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Li–O bond distances ranging from 2.13–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Li–O bond distances ranging from 2.10–2.65 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four LiO6 octahedra. There are two shorter (2.38 Å) and four longer (2.40 Å) Bi–O bond lengths. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one C4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5BiS4 by Materials Project

Li5BiS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.46 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent BiS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one BiS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.66 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.55 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.46 Å. In the fifth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.55 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.38 Å. Bi3+ is bonded to four S2- atoms to form BiS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with two equivalent LiS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.64–2.75 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 49–68°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBiO3 by Materials Project

BiAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to five O2- atoms to form edge-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.83–1.96 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗