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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiS3 by Materials Project

Li3BiS3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.54 Å. Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Bi–S bond lengths are 2.59 Å. S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiS3 by Materials Project

Li3BiS3 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Li–S bond distances ranging from 2.46–2.51 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent BiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.77 Å) and three longer (2.92 Å) Bi–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiS3 by Materials Project

Li3BiS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve 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 2.42–2.56 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share a cornercorner with one LiS5 square pyramid, corners with two LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.40–2.66 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with two LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, and edges with three LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.39–2.49 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–3.21 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.77 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share a cornercorner with one LiS5 square pyramid, corners with three LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS5 square pyramid, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.44–2.53 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, corners with two LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.52 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, corners with two LiS4 trigonal pyramids, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.54 Å. In the ninth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with three LiS4 tetrahedra, corners with three LiS4 trigonal pyramids, edges with two equivalent LiS5 square pyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.60–2.88 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, a cornercorner with one LiS4 tetrahedra, a cornercorner with one LiS4 trigonal pyramid, edges with two LiS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS5 square pyramid, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.57 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with three LiS4 tetrahedra, corners with two LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, edges with two equivalent LiS5 trigonal bipyramids, and edges with two LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.54–2.68 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to three S2- atoms. There are two shorter (2.53 Å) and one longer (2.62 Å) Bi–S bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.54–2.58 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.53 Å) and one longer (2.55 Å) Bi–S bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.53 Å) and one longer (2.62 Å) Bi–S bond lengths. There are twelve 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 one Bi3+ atom. In the fourth S2- site, S2- is bonded to four Li1+ and one Bi3+ atom to form distorted SLi4Bi trigonal bipyramids that share a cornercorner with one SLi5Bi octahedra and corners with two equivalent SLi4Bi trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the seventh S2- site, S2- is bonded to four Li1+ and one Bi3+ atom to form distorted SLi4Bi trigonal bipyramids that share corners with two equivalent SLi5Bi octahedra, corners with two equivalent SLi4Bi trigonal bipyramids, and an edgeedge with one SLi4Bi square pyramid. The corner-sharing octahedra tilt angles range from 25–68°. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the tenth S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form SLi5Bi octahedra that share corners with three SLi4Bi trigonal bipyramids, an edgeedge with one SLi5Bi octahedra, and edges with two equivalent SLi4Bi square pyramids. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the twelfth S2- site, S2- is bonded to four Li1+ and one Bi3+ atom to form distorted SLi4Bi square pyramids that share edges with two equivalent SLi5Bi octahedra and an edgeedge with one SLi4Bi trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiS3 by Materials Project

Li3BiS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.40 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form distorted LiS6 octahedra that share corners with three equivalent BiS6 octahedra, corners with six equivalent LiS6 octahedra, edges with three equivalent BiS6 octahedra, and a faceface with one BiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are three shorter (2.67 Å) and three longer (2.94 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (2.57 Å) and three longer (3.14 Å) Li–S bond lengths. Bi3+ is bonded to six equivalent S2- atoms to form distorted BiS6 octahedra that share corners with three equivalent LiS6 octahedra, corners with six equivalent BiS6 octahedra, edges with three equivalent LiS6 octahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are three shorter (2.77 Å) and three longer (2.89 Å) Bi–S bond lengths. S2- is bonded in a 7-coordinate geometry to five Li1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗