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Title: Materials Data on Li4SnS4 by Materials Project

Abstract

Li4SnS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SnS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent SnS4 tetrahedra, and faces with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.66–2.86 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent SnS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–S bond distances ranging from 2.44–2.57 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS6 octahedra, corners with four equivalent SnS4 tetrahedra, corners with eight LiS4 tetrahedra, and a faceface with one LiS6 octahedra. Themore » corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.41 Å) and one longer (2.44 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sn4+ atom to form distorted corner-sharing SLi4Sn trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1195718
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li4SnS4; Li-S-Sn
OSTI Identifier:
1757845
DOI:
https://doi.org/10.17188/1757845

Citation Formats

The Materials Project. Materials Data on Li4SnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757845.
The Materials Project. Materials Data on Li4SnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1757845
The Materials Project. 2020. "Materials Data on Li4SnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1757845. https://www.osti.gov/servlets/purl/1757845. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757845,
title = {Materials Data on Li4SnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4SnS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SnS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent SnS4 tetrahedra, and faces with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.66–2.86 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent SnS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–S bond distances ranging from 2.44–2.57 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS6 octahedra, corners with four equivalent SnS4 tetrahedra, corners with eight LiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.41 Å) and one longer (2.44 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sn4+ atom to form distorted corner-sharing SLi4Sn trigonal bipyramids.},
doi = {10.17188/1757845},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}