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Title: Materials Data on CrCu(WO4)2 by Materials Project

Abstract

CrCu(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of W–O bond distances ranging from 1.85–2.16 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cu–O bond distances ranging from 2.13–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cr3+, and one Cu1+ atom. In the second O2- site, O2- is bonded in amore » distorted trigonal planar geometry to two equivalent W6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cr3+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent W6+ and one Cu1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1213744
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CrCu(WO4)2; Cr-Cu-O-W
OSTI Identifier:
1697133
DOI:
https://doi.org/10.17188/1697133

Citation Formats

The Materials Project. Materials Data on CrCu(WO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1697133.
The Materials Project. Materials Data on CrCu(WO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1697133
The Materials Project. 2020. "Materials Data on CrCu(WO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1697133. https://www.osti.gov/servlets/purl/1697133. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1697133,
title = {Materials Data on CrCu(WO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CrCu(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of W–O bond distances ranging from 1.85–2.16 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cu–O bond distances ranging from 2.13–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cr3+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cr3+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent W6+ and one Cu1+ atom.},
doi = {10.17188/1697133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}