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Title: Materials Data on W4C3O by Materials Project

Abstract

W4C3O is Tungsten Carbide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to three equivalent C4- and three equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing WC3O3 pentagonal pyramids. All W–C bond lengths are 2.19 Å. All W–O bond lengths are 2.38 Å. In the second W+3.50+ site, W+3.50+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with twelve WC3O3 pentagonal pyramids, edges with six equivalent WC6 pentagonal pyramids, and faces with two WC3O3 pentagonal pyramids. There are three shorter (2.23 Å) and three longer (2.25 Å) W–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six W+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. In the second C4- site, C4- is bonded to six equivalent W+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. O2- is bonded in a 6-coordinate geometry to six equivalent W+3.50+ atoms.

Publication Date:
Other Number(s):
mp-1216217
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; W4C3O; C-O-W
OSTI Identifier:
1724774
DOI:
https://doi.org/10.17188/1724774

Citation Formats

The Materials Project. Materials Data on W4C3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724774.
The Materials Project. Materials Data on W4C3O by Materials Project. United States. doi:https://doi.org/10.17188/1724774
The Materials Project. 2020. "Materials Data on W4C3O by Materials Project". United States. doi:https://doi.org/10.17188/1724774. https://www.osti.gov/servlets/purl/1724774. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1724774,
title = {Materials Data on W4C3O by Materials Project},
author = {The Materials Project},
abstractNote = {W4C3O is Tungsten Carbide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to three equivalent C4- and three equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing WC3O3 pentagonal pyramids. All W–C bond lengths are 2.19 Å. All W–O bond lengths are 2.38 Å. In the second W+3.50+ site, W+3.50+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with twelve WC3O3 pentagonal pyramids, edges with six equivalent WC6 pentagonal pyramids, and faces with two WC3O3 pentagonal pyramids. There are three shorter (2.23 Å) and three longer (2.25 Å) W–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six W+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. In the second C4- site, C4- is bonded to six equivalent W+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. O2- is bonded in a 6-coordinate geometry to six equivalent W+3.50+ atoms.},
doi = {10.17188/1724774},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}