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Title: Materials Data on WO2 by Materials Project

Abstract

WO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.00–2.32 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.18–2.25 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.06–2.19 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.90–2.29 Å. In the fifth W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.07–2.18 Å. In the sixth W4+ site, W4+ is bondedmore » to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.98–2.31 Å. In the seventh W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.95–2.11 Å. In the eighth W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.02–2.21 Å. In the ninth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.04–2.19 Å. In the tenth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.23 Å. In the eleventh W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.04–2.20 Å. In the twelfth W4+ site, W4+ is bonded to four O2- atoms to form corner-sharing WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) W–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four W4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-5928
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; WO2; O-W
OSTI Identifier:
1321594
DOI:
https://doi.org/10.17188/1321594

Citation Formats

The Materials Project. Materials Data on WO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321594.
The Materials Project. Materials Data on WO2 by Materials Project. United States. doi:https://doi.org/10.17188/1321594
The Materials Project. 2020. "Materials Data on WO2 by Materials Project". United States. doi:https://doi.org/10.17188/1321594. https://www.osti.gov/servlets/purl/1321594. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1321594,
title = {Materials Data on WO2 by Materials Project},
author = {The Materials Project},
abstractNote = {WO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.00–2.32 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.18–2.25 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.06–2.19 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.90–2.29 Å. In the fifth W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.07–2.18 Å. In the sixth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.98–2.31 Å. In the seventh W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.95–2.11 Å. In the eighth W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.02–2.21 Å. In the ninth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.04–2.19 Å. In the tenth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.23 Å. In the eleventh W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.04–2.20 Å. In the twelfth W4+ site, W4+ is bonded to four O2- atoms to form corner-sharing WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) W–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four W4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms.},
doi = {10.17188/1321594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}