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Title: Materials Data on V4WC5 by Materials Project

Abstract

V4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six C4- atoms to form VC6 octahedra that share corners with three equivalent VC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine VC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.08 Å) and three longer (2.10 Å) V–C bond lengths. In the second V+4.50+ site, V+4.50+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.09 Å) and three longer (2.10 Å) V–C bond lengths. W2+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent VC6 octahedra, edges with six equivalent VC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All W–C bond lengths are 2.16 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+4.50+ atoms to form a mixture of edgemore » and corner-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent V+4.50+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent V+4.50+ and three equivalent W2+ atoms to form a mixture of edge and corner-sharing CV3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.« less

Publication Date:
Other Number(s):
mp-1216466
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; V4WC5; C-V-W
OSTI Identifier:
1685685
DOI:
https://doi.org/10.17188/1685685

Citation Formats

The Materials Project. Materials Data on V4WC5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685685.
The Materials Project. Materials Data on V4WC5 by Materials Project. United States. doi:https://doi.org/10.17188/1685685
The Materials Project. 2020. "Materials Data on V4WC5 by Materials Project". United States. doi:https://doi.org/10.17188/1685685. https://www.osti.gov/servlets/purl/1685685. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685685,
title = {Materials Data on V4WC5 by Materials Project},
author = {The Materials Project},
abstractNote = {V4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six C4- atoms to form VC6 octahedra that share corners with three equivalent VC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine VC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.08 Å) and three longer (2.10 Å) V–C bond lengths. In the second V+4.50+ site, V+4.50+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.09 Å) and three longer (2.10 Å) V–C bond lengths. W2+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent VC6 octahedra, edges with six equivalent VC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All W–C bond lengths are 2.16 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+4.50+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent V+4.50+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent V+4.50+ and three equivalent W2+ atoms to form a mixture of edge and corner-sharing CV3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1685685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}