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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 two-dimensional and consists of one Cu2WO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 4-coordinate geometry to one Cu1+ and three O2- atoms. The W–Cu bond length is 1.94 Å. There are a spread of W–O bond distances ranging from 1.95–2.37 Å. In the second W6+ site, W6+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.23–2.47 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.16 Å) and one longer (2.39 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 7-coordinate geometry to one W6+ and one O2- atom. The Cu–O bond length is 2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry tomore » three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cu1+ and one O2- atom. The O–O bond length is 1.57 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two equivalent Cu1+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu1+ and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1181706
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:
1732024
DOI:
10.17188/1732024

Citation Formats

The Materials Project. Materials Data on Cu2WO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732024.
The Materials Project. Materials Data on Cu2WO4 by Materials Project. United States. doi:10.17188/1732024.
The Materials Project. 2019. "Materials Data on Cu2WO4 by Materials Project". United States. doi:10.17188/1732024. https://www.osti.gov/servlets/purl/1732024. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1732024,
title = {Materials Data on Cu2WO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2WO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu2WO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 4-coordinate geometry to one Cu1+ and three O2- atoms. The W–Cu bond length is 1.94 Å. There are a spread of W–O bond distances ranging from 1.95–2.37 Å. In the second W6+ site, W6+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.23–2.47 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.16 Å) and one longer (2.39 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 7-coordinate geometry to one W6+ and one O2- atom. The Cu–O bond length is 2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cu1+ and one O2- atom. The O–O bond length is 1.57 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two equivalent Cu1+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu1+ and one O2- atom.},
doi = {10.17188/1732024},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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