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Title: Materials Data on CrP6(WO8)3 by Materials Project

Abstract

CrP6(WO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. All W–O bond lengths are 1.99 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. All W–O bond lengths are 1.98 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) W–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. All Cr–O bond lengths are 1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. In the second P5+more » site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of P–O bond distances ranging from 1.49–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-775489
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; CrP6(WO8)3; Cr-O-P-W
OSTI Identifier:
1303186
DOI:
https://doi.org/10.17188/1303186

Citation Formats

The Materials Project. Materials Data on CrP6(WO8)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303186.
The Materials Project. Materials Data on CrP6(WO8)3 by Materials Project. United States. doi:https://doi.org/10.17188/1303186
The Materials Project. 2020. "Materials Data on CrP6(WO8)3 by Materials Project". United States. doi:https://doi.org/10.17188/1303186. https://www.osti.gov/servlets/purl/1303186. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1303186,
title = {Materials Data on CrP6(WO8)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CrP6(WO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. All W–O bond lengths are 1.99 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. All W–O bond lengths are 1.98 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) W–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. All Cr–O bond lengths are 1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of P–O bond distances ranging from 1.49–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom.},
doi = {10.17188/1303186},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}