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Title: Materials Data on Li3BiS3 by Materials Project

Abstract

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)more » Bi–S bond lengths. S2- is bonded in a 7-coordinate geometry to five Li1+ and two equivalent Bi3+ atoms.« less

Publication Date:
Other Number(s):
mp-774336
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; Li3BiS3; Bi-Li-S
OSTI Identifier:
1302498
DOI:
10.17188/1302498

Citation Formats

The Materials Project. Materials Data on Li3BiS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302498.
The Materials Project. Materials Data on Li3BiS3 by Materials Project. United States. doi:10.17188/1302498.
The Materials Project. 2020. "Materials Data on Li3BiS3 by Materials Project". United States. doi:10.17188/1302498. https://www.osti.gov/servlets/purl/1302498. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302498,
title = {Materials Data on Li3BiS3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1302498},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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