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Title: Materials Data on CaCr4O8 by Materials Project

Abstract

CaCr4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.41 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is two shorter (1.95 Å) and four longer (1.98 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr+3.50+ atoms.

Publication Date:
Other Number(s):
mvc-10962
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; CaCr4O8; Ca-Cr-O
OSTI Identifier:
1318075
DOI:
10.17188/1318075

Citation Formats

The Materials Project. Materials Data on CaCr4O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318075.
The Materials Project. Materials Data on CaCr4O8 by Materials Project. United States. doi:10.17188/1318075.
The Materials Project. 2020. "Materials Data on CaCr4O8 by Materials Project". United States. doi:10.17188/1318075. https://www.osti.gov/servlets/purl/1318075. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318075,
title = {Materials Data on CaCr4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCr4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.41 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is two shorter (1.95 Å) and four longer (1.98 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr+3.50+ atoms.},
doi = {10.17188/1318075},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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