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Title: Materials Data on V3CrSn2(PO4)6 by Materials Project

Abstract

V3CrSn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.02 Å) V–O bond length. In the second V4+ site, V4+ 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 (2.03 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 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 are three shorter (1.96 Å) and three longer (2.05 Å) Cr–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.56 Å) Sn–O bond lengths. Inmore » the second Sn2+ site, Sn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.53 Å) Sn–O bond lengths. 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 28–37°. There are a spread of P–O bond distances ranging from 1.52–1.56 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Sn2+, 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 2-coordinate geometry to one V4+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr2+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-776765
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; V3CrSn2(PO4)6; Cr-O-P-Sn-V
OSTI Identifier:
1304433
DOI:
10.17188/1304433

Citation Formats

The Materials Project. Materials Data on V3CrSn2(PO4)6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1304433.
The Materials Project. Materials Data on V3CrSn2(PO4)6 by Materials Project. United States. doi:10.17188/1304433.
The Materials Project. 2017. "Materials Data on V3CrSn2(PO4)6 by Materials Project". United States. doi:10.17188/1304433. https://www.osti.gov/servlets/purl/1304433. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1304433,
title = {Materials Data on V3CrSn2(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {V3CrSn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.02 Å) V–O bond length. In the second V4+ site, V4+ 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 (2.03 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 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 are three shorter (1.96 Å) and three longer (2.05 Å) Cr–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.56 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.53 Å) Sn–O bond lengths. 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 28–37°. There are a spread of P–O bond distances ranging from 1.52–1.56 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Sn2+, 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 2-coordinate geometry to one V4+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr2+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.},
doi = {10.17188/1304433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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