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Title: Materials Data on Cu2WO4 by Materials Project

Abstract

Cu2WO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.77–2.30 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. In the fourth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.29 Å. There are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.20 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.17 Å. In themore » third 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 1.85–2.46 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–O bond length. In the sixth 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 1.85–2.44 Å. In the seventh Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–O bond length. In the eighth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.91 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one W6+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one W6+ and two Cu1+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu1+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one W6+ and two Cu1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom.« less

Publication Date:
Other Number(s):
mp-505402
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:
1262526
DOI:
https://doi.org/10.17188/1262526

Citation Formats

The Materials Project. Materials Data on Cu2WO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262526.
The Materials Project. Materials Data on Cu2WO4 by Materials Project. United States. doi:https://doi.org/10.17188/1262526
The Materials Project. 2020. "Materials Data on Cu2WO4 by Materials Project". United States. doi:https://doi.org/10.17188/1262526. https://www.osti.gov/servlets/purl/1262526. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1262526,
title = {Materials Data on Cu2WO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2WO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.77–2.30 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. In the fourth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.29 Å. There are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.20 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.17 Å. In the third 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 1.85–2.46 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–O bond length. In the sixth 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 1.85–2.44 Å. In the seventh Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–O bond length. In the eighth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.91 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one W6+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one W6+ and two Cu1+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu1+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one W6+ and two Cu1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom.},
doi = {10.17188/1262526},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}