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Title: Materials Data on CaV4Co(CuO6)2 by Materials Project

Abstract

CaCu2CoV4O12 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.58–2.63 Å. V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is two shorter (1.94 Å) and four longer (1.97 Å) V–O bond length. Co2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent V+4.50+, and one Cu1+ atom. In the second O2-more » site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent V+4.50+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent V+4.50+, and one Cu1+ atom.« less

Publication Date:
Other Number(s):
mp-1227505
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; CaV4Co(CuO6)2; Ca-Co-Cu-O-V
OSTI Identifier:
1753875
DOI:
https://doi.org/10.17188/1753875

Citation Formats

The Materials Project. Materials Data on CaV4Co(CuO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753875.
The Materials Project. Materials Data on CaV4Co(CuO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753875
The Materials Project. 2020. "Materials Data on CaV4Co(CuO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753875. https://www.osti.gov/servlets/purl/1753875. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1753875,
title = {Materials Data on CaV4Co(CuO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCu2CoV4O12 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.58–2.63 Å. V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is two shorter (1.94 Å) and four longer (1.97 Å) V–O bond length. Co2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent V+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent V+4.50+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent V+4.50+, and one Cu1+ atom.},
doi = {10.17188/1753875},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}