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Title: Materials Data on Cr3WO8 by Materials Project

Abstract

WCr3O8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.90 Å) and three longer (2.03 Å) W–O bond length. Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two equivalent Cr+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.33+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Cr+3.33+more » atoms.« less

Publication Date:
Other Number(s):
mp-773181
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; Cr3WO8; Cr-O-W
OSTI Identifier:
1301638
DOI:
10.17188/1301638

Citation Formats

The Materials Project. Materials Data on Cr3WO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301638.
The Materials Project. Materials Data on Cr3WO8 by Materials Project. United States. doi:10.17188/1301638.
The Materials Project. 2020. "Materials Data on Cr3WO8 by Materials Project". United States. doi:10.17188/1301638. https://www.osti.gov/servlets/purl/1301638. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1301638,
title = {Materials Data on Cr3WO8 by Materials Project},
author = {The Materials Project},
abstractNote = {WCr3O8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.90 Å) and three longer (2.03 Å) W–O bond length. Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two equivalent Cr+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.33+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Cr+3.33+ atoms.},
doi = {10.17188/1301638},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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