Materials Data on Li5SbS by Materials Project
Li5SbS crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and two S2- atoms. There are one shorter (2.97 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.55 Å) and one longer (2.76 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to three Sb3- and one S2- atom to form LiSb3S tetrahedra that share corners with ten LiSb3S tetrahedra and edges with two LiSb2S2 tetrahedra. There are two shorter (2.77 Å) and one longer (2.84 Å) Li–Sb bond lengths. The Li–S bond length is 2.95 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (2.73 Å) and one longer (2.79 Å) Li–Sb bond lengths. There are one shorter (2.47 Å) and one longer (3.04 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to one Sb3- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with ten LiSb3S tetrahedra and edges with four LiSb2S2 tetrahedra. The Li–Sb bond length is 2.80 Å. There are a spread of Li–S bond distances ranging from 2.57–2.67 Å. In the fifth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.72 Å) and one longer (2.90 Å) Li–Sb bond lengths. There are one shorter (2.53 Å) and one longer (2.63 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to one Sb3- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with ten LiSb3S tetrahedra and edges with four LiSbS3 tetrahedra. The Li–Sb bond length is 2.80 Å. There are a spread of Li–S bond distances ranging from 2.52–2.69 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. Both Li–Sb bond lengths are 2.71 Å. The Li–S bond length is 2.43 Å. In the eighth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.78 Å) and one longer (2.84 Å) Li–Sb bond lengths. There are one shorter (2.54 Å) and one longer (2.66 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are one shorter (2.87 Å) and two longer (2.94 Å) Li–Sb bond lengths. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.77–3.20 Å. The Li–S bond length is 2.53 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a distorted q6 geometry to ten Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to nine Li1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1297581
- Report Number(s):
- mp-767407
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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