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Title: Materials Data on CrWN2 by Materials Project

Abstract

CrWN2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. W3+ is bonded to six N3- atoms to form distorted WN6 pentagonal pyramids that share corners with nine equivalent CrN6 octahedra, edges with three equivalent CrN6 octahedra, edges with six equivalent WN6 pentagonal pyramids, and a faceface with one CrN6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.13 Å) and three longer (2.14 Å) W–N bond lengths. Cr3+ is bonded to six N3- atoms to form CrN6 octahedra that share corners with nine equivalent WN6 pentagonal pyramids, edges with six equivalent CrN6 octahedra, edges with three equivalent WN6 pentagonal pyramids, and a faceface with one WN6 pentagonal pyramid. All Cr–N bond lengths are 2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent W3+ and three equivalent Cr3+ atoms to form edge-sharing NCr3W3 octahedra. In the second N3- site, N3- is bonded in a 6-coordinate geometry to three equivalent W3+ and three equivalent Cr3+ atoms.

Publication Date:
Other Number(s):
mp-15226
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; CrWN2; Cr-N-W
OSTI Identifier:
1191068
DOI:
10.17188/1191068

Citation Formats

The Materials Project. Materials Data on CrWN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191068.
The Materials Project. Materials Data on CrWN2 by Materials Project. United States. doi:10.17188/1191068.
The Materials Project. 2020. "Materials Data on CrWN2 by Materials Project". United States. doi:10.17188/1191068. https://www.osti.gov/servlets/purl/1191068. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1191068,
title = {Materials Data on CrWN2 by Materials Project},
author = {The Materials Project},
abstractNote = {CrWN2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. W3+ is bonded to six N3- atoms to form distorted WN6 pentagonal pyramids that share corners with nine equivalent CrN6 octahedra, edges with three equivalent CrN6 octahedra, edges with six equivalent WN6 pentagonal pyramids, and a faceface with one CrN6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.13 Å) and three longer (2.14 Å) W–N bond lengths. Cr3+ is bonded to six N3- atoms to form CrN6 octahedra that share corners with nine equivalent WN6 pentagonal pyramids, edges with six equivalent CrN6 octahedra, edges with three equivalent WN6 pentagonal pyramids, and a faceface with one WN6 pentagonal pyramid. All Cr–N bond lengths are 2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent W3+ and three equivalent Cr3+ atoms to form edge-sharing NCr3W3 octahedra. In the second N3- site, N3- is bonded in a 6-coordinate geometry to three equivalent W3+ and three equivalent Cr3+ atoms.},
doi = {10.17188/1191068},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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