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Title: Materials Data on LiSi2B by Materials Project

Abstract

LiBSi2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Li is bonded in a 2-coordinate geometry to two equivalent B and nine Si atoms. Both Li–B bond lengths are 2.34 Å. There are a spread of Li–Si bond distances ranging from 2.59–2.85 Å. B is bonded to two equivalent Li and four Si atoms to form a mixture of distorted edge and corner-sharing BLi2Si4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are two shorter (2.05 Å) and two longer (2.08 Å) B–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to five equivalent Li, two equivalent B, and two Si atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to four equivalent Li, two equivalent B, and two Si atoms. The Si–Si bond length is 2.51 Å.

Publication Date:
Other Number(s):
mp-1198027
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; LiSi2B; B-Li-Si
OSTI Identifier:
1749747
DOI:
https://doi.org/10.17188/1749747

Citation Formats

The Materials Project. Materials Data on LiSi2B by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749747.
The Materials Project. Materials Data on LiSi2B by Materials Project. United States. doi:https://doi.org/10.17188/1749747
The Materials Project. 2020. "Materials Data on LiSi2B by Materials Project". United States. doi:https://doi.org/10.17188/1749747. https://www.osti.gov/servlets/purl/1749747. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749747,
title = {Materials Data on LiSi2B by Materials Project},
author = {The Materials Project},
abstractNote = {LiBSi2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Li is bonded in a 2-coordinate geometry to two equivalent B and nine Si atoms. Both Li–B bond lengths are 2.34 Å. There are a spread of Li–Si bond distances ranging from 2.59–2.85 Å. B is bonded to two equivalent Li and four Si atoms to form a mixture of distorted edge and corner-sharing BLi2Si4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are two shorter (2.05 Å) and two longer (2.08 Å) B–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to five equivalent Li, two equivalent B, and two Si atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to four equivalent Li, two equivalent B, and two Si atoms. The Si–Si bond length is 2.51 Å.},
doi = {10.17188/1749747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}