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Title: Materials Data on VCr3(PO4)6 by Materials Project

Abstract

VCr3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.91 Å) V–O bond length. There are three inequivalent Cr+4.33+ sites. In the first Cr+4.33+ site, Cr+4.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.94 Å) Cr–O bond length. In the second Cr+4.33+ site, Cr+4.33+ 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. In the third Cr+4.33+ site, Cr+4.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. All Cr–O bond lengths are 1.93 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 VO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There aremore » a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There is three shorter (1.53 Å) and one longer (1.57 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 Cr+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-774402
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; VCr3(PO4)6; Cr-O-P-V
OSTI Identifier:
1302563
DOI:
10.17188/1302563

Citation Formats

The Materials Project. Materials Data on VCr3(PO4)6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1302563.
The Materials Project. Materials Data on VCr3(PO4)6 by Materials Project. United States. doi:10.17188/1302563.
The Materials Project. 2017. "Materials Data on VCr3(PO4)6 by Materials Project". United States. doi:10.17188/1302563. https://www.osti.gov/servlets/purl/1302563. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1302563,
title = {Materials Data on VCr3(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {VCr3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.91 Å) V–O bond length. There are three inequivalent Cr+4.33+ sites. In the first Cr+4.33+ site, Cr+4.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.94 Å) Cr–O bond length. In the second Cr+4.33+ site, Cr+4.33+ 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. In the third Cr+4.33+ site, Cr+4.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. All Cr–O bond lengths are 1.93 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 VO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There is three shorter (1.53 Å) and one longer (1.57 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 Cr+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom.},
doi = {10.17188/1302563},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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