skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li5BiS4 by Materials Project

Abstract

Li5BiS4 crystallizes in the monoclinic C2/m 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 LiS4 tetrahedra that share a cornercorner with one BiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–S bond distances ranging from 2.45–2.58 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one BiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–S bond distances ranging from 2.45–2.55 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.56 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.80 Å) andmore » two longer (2.89 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing SLi4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-755139
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; Li5BiS4; Bi-Li-S
OSTI Identifier:
1289817
DOI:
10.17188/1289817

Citation Formats

The Materials Project. Materials Data on Li5BiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289817.
The Materials Project. Materials Data on Li5BiS4 by Materials Project. United States. doi:10.17188/1289817.
The Materials Project. 2020. "Materials Data on Li5BiS4 by Materials Project". United States. doi:10.17188/1289817. https://www.osti.gov/servlets/purl/1289817. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289817,
title = {Materials Data on Li5BiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5BiS4 crystallizes in the monoclinic C2/m 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 LiS4 tetrahedra that share a cornercorner with one BiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–S bond distances ranging from 2.45–2.58 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one BiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–S bond distances ranging from 2.45–2.55 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.56 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.80 Å) and two longer (2.89 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing SLi4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Bi3+ atom.},
doi = {10.17188/1289817},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: