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Title: Materials Data on Cr3P6WO24 by Materials Project

Abstract

WCr3P6O24 crystallizes in the trigonal R3 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.95 Å) W–O bond length. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.96 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. All Cr–O bond lengths are 1.95 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Cr–O bond length. 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 WO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There aremore » a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There is three shorter (1.52 Å) and one longer (1.60 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775219
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; Cr3P6WO24; Cr-O-P-W
OSTI Identifier:
1302870
DOI:
10.17188/1302870

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cr3P6WO24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302870.
Persson, Kristin, & Project, Materials. Materials Data on Cr3P6WO24 by Materials Project. United States. doi:10.17188/1302870.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cr3P6WO24 by Materials Project". United States. doi:10.17188/1302870. https://www.osti.gov/servlets/purl/1302870. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1302870,
title = {Materials Data on Cr3P6WO24 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {WCr3P6O24 crystallizes in the trigonal R3 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.95 Å) W–O bond length. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.96 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. All Cr–O bond lengths are 1.95 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Cr–O bond length. 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 WO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There is three shorter (1.52 Å) and one longer (1.60 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom.},
doi = {10.17188/1302870},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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