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Title: Materials Data on Li3CrO4 by Materials Project

Abstract

Li3CrO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve LiO4 tetrahedra. All Cr–O bond lengths are 1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Cr5+ atom to form corner-sharing OLi3Cr tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Cr5+ atom to form corner-sharing OLi3Cr tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Cr5+ atom to form corner-sharing OLi3Cr tetrahedra.

Publication Date:
Other Number(s):
mp-770632
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; Li3CrO4; Cr-Li-O
OSTI Identifier:
1299945
DOI:
10.17188/1299945

Citation Formats

The Materials Project. Materials Data on Li3CrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299945.
The Materials Project. Materials Data on Li3CrO4 by Materials Project. United States. doi:10.17188/1299945.
The Materials Project. 2020. "Materials Data on Li3CrO4 by Materials Project". United States. doi:10.17188/1299945. https://www.osti.gov/servlets/purl/1299945. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1299945,
title = {Materials Data on Li3CrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CrO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve LiO4 tetrahedra. All Cr–O bond lengths are 1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Cr5+ atom to form corner-sharing OLi3Cr tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Cr5+ atom to form corner-sharing OLi3Cr tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Cr5+ atom to form corner-sharing OLi3Cr tetrahedra.},
doi = {10.17188/1299945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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