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Title: Materials Data on V5Sb(PO4)6 by Materials Project

Abstract

V5Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one SbO6 pentagonal pyramid. There are three shorter (2.10 Å) and three longer (2.16 Å) V–O bond lengths. In the second V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.01 Å) V–O bond length. In the third V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. All V–O bond lengths are 2.22 Å. In the fourth V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (1.98 Å) and three longer (2.13 Å) V–O bond lengths. In the fifth V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shortermore » (2.00 Å) and three longer (2.08 Å) V–O bond lengths. Sb3- is bonded to six O2- atoms to form distorted SbO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (2.16 Å) and three longer (2.37 Å) Sb–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 corners with four VO6 octahedra and a cornercorner with one SbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one SbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3- and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.20+, one Sb3-, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.20+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-770673
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; V5Sb(PO4)6; O-P-Sb-V
OSTI Identifier:
1300002
DOI:
10.17188/1300002

Citation Formats

The Materials Project. Materials Data on V5Sb(PO4)6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1300002.
The Materials Project. Materials Data on V5Sb(PO4)6 by Materials Project. United States. doi:10.17188/1300002.
The Materials Project. 2017. "Materials Data on V5Sb(PO4)6 by Materials Project". United States. doi:10.17188/1300002. https://www.osti.gov/servlets/purl/1300002. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1300002,
title = {Materials Data on V5Sb(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {V5Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one SbO6 pentagonal pyramid. There are three shorter (2.10 Å) and three longer (2.16 Å) V–O bond lengths. In the second V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.01 Å) V–O bond length. In the third V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. All V–O bond lengths are 2.22 Å. In the fourth V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (1.98 Å) and three longer (2.13 Å) V–O bond lengths. In the fifth V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.08 Å) V–O bond lengths. Sb3- is bonded to six O2- atoms to form distorted SbO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (2.16 Å) and three longer (2.37 Å) Sb–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 corners with four VO6 octahedra and a cornercorner with one SbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one SbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3- and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.20+, one Sb3-, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.20+ and one P5+ atom.},
doi = {10.17188/1300002},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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