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Title: Materials Data on Li2CrO3 by Materials Project

Abstract

Li2CrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Cr–O bond distances ranging from 1.88–2.08 Å.more » There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–12°.« less

Publication Date:
Other Number(s):
mp-770192
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; Li2CrO3; Cr-Li-O
OSTI Identifier:
1299576
DOI:
10.17188/1299576

Citation Formats

The Materials Project. Materials Data on Li2CrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299576.
The Materials Project. Materials Data on Li2CrO3 by Materials Project. United States. doi:10.17188/1299576.
The Materials Project. 2020. "Materials Data on Li2CrO3 by Materials Project". United States. doi:10.17188/1299576. https://www.osti.gov/servlets/purl/1299576. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1299576,
title = {Materials Data on Li2CrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Cr–O bond distances ranging from 1.88–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–12°.},
doi = {10.17188/1299576},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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