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Title: Materials Data on Cu2WO4 by Materials Project

Abstract

Cu2WO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–2.12 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.84–2.03 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.92 Å) and one longer (2.37 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.89 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.42 Å. In the fourth Cu1+ site, Cu1+ is bonded in a T-shaped geometry to three O2- atoms. Theremore » are a spread of Cu–O bond distances ranging from 1.87–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one W6+ and two Cu1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Cu1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two equivalent Cu1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-683666
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; Cu2WO4; Cu-O-W
OSTI Identifier:
1283767
DOI:
10.17188/1283767

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu2WO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283767.
Persson, Kristin, & Project, Materials. Materials Data on Cu2WO4 by Materials Project. United States. doi:10.17188/1283767.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu2WO4 by Materials Project". United States. doi:10.17188/1283767. https://www.osti.gov/servlets/purl/1283767. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1283767,
title = {Materials Data on Cu2WO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu2WO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–2.12 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.84–2.03 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.92 Å) and one longer (2.37 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.89 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.42 Å. In the fourth Cu1+ site, Cu1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one W6+ and two Cu1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Cu1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two equivalent Cu1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu1+ atom.},
doi = {10.17188/1283767},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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