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Title: Materials Data on CaCr(WO2)2 by Materials Project

Abstract

CaCr(WO2)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.37 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.26 Å) and two longer (2.65 Å) Ca–O bond lengths. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a water-like geometry to two equivalent O2- atoms. Both W–O bond lengths are 1.93 Å. In the second W2+ site, W2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.02–2.19 Å. In the third W2+ site, W2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.19 Å) W–O bond lengths. Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.95–2.03 Å. There are four inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a distorted square co-planar geometry to one Ca2+, two W2+, and one Cr2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W2+, and one Cr2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one W2+, and one Cr2+ atom. In the fourth O2- site, O2- is bonded to one Ca2+, two W2+, and one Cr2+ atom to form distorted edge-sharing OCaCrW2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1215152
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; CaCr(WO2)2; Ca-Cr-O-W
OSTI Identifier:
1731255
DOI:
https://doi.org/10.17188/1731255

Citation Formats

The Materials Project. Materials Data on CaCr(WO2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731255.
The Materials Project. Materials Data on CaCr(WO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731255
The Materials Project. 2019. "Materials Data on CaCr(WO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731255. https://www.osti.gov/servlets/purl/1731255. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731255,
title = {Materials Data on CaCr(WO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCr(WO2)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.37 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.26 Å) and two longer (2.65 Å) Ca–O bond lengths. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a water-like geometry to two equivalent O2- atoms. Both W–O bond lengths are 1.93 Å. In the second W2+ site, W2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.02–2.19 Å. In the third W2+ site, W2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.19 Å) W–O bond lengths. Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.95–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to one Ca2+, two W2+, and one Cr2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W2+, and one Cr2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one W2+, and one Cr2+ atom. In the fourth O2- site, O2- is bonded to one Ca2+, two W2+, and one Cr2+ atom to form distorted edge-sharing OCaCrW2 tetrahedra.},
doi = {10.17188/1731255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}