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Title: Materials Data on Li3CrSiBO7 by Materials Project

Abstract

Li3CrBSiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.61 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to three Li1+ and one B3+ atom. In the second O2- site,more » O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr4+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr4+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-773206
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; Li3CrSiBO7; B-Cr-Li-O-Si
OSTI Identifier:
1301661
DOI:
10.17188/1301661

Citation Formats

The Materials Project. Materials Data on Li3CrSiBO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301661.
The Materials Project. Materials Data on Li3CrSiBO7 by Materials Project. United States. doi:10.17188/1301661.
The Materials Project. 2020. "Materials Data on Li3CrSiBO7 by Materials Project". United States. doi:10.17188/1301661. https://www.osti.gov/servlets/purl/1301661. Pub date:Wed Jun 03 00:00:00 EDT 2020
@article{osti_1301661,
title = {Materials Data on Li3CrSiBO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CrBSiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.61 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to three Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr4+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr4+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom.},
doi = {10.17188/1301661},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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