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Title: Materials Data on V5Cr(PO4)6 by Materials Project

Abstract

V5Cr(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. All V–O bond lengths are 2.17 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) V–O bond length. In the third V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.19 Å) V–O bond lengths. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.06 Å) V–O bond lengths. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.04 Å) V–O bond length. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra.more » There is three shorter (1.95 Å) and three longer (2.04 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 CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.51–1.57 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.20+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-770858
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; V5Cr(PO4)6; Cr-O-P-V
OSTI Identifier:
1300136
DOI:
10.17188/1300136

Citation Formats

The Materials Project. Materials Data on V5Cr(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300136.
The Materials Project. Materials Data on V5Cr(PO4)6 by Materials Project. United States. doi:10.17188/1300136.
The Materials Project. 2020. "Materials Data on V5Cr(PO4)6 by Materials Project". United States. doi:10.17188/1300136. https://www.osti.gov/servlets/purl/1300136. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1300136,
title = {Materials Data on V5Cr(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {V5Cr(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. All V–O bond lengths are 2.17 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) V–O bond length. In the third V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.19 Å) V–O bond lengths. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.06 Å) V–O bond lengths. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.04 Å) V–O bond length. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.04 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 CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.51–1.57 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.20+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom.},
doi = {10.17188/1300136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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