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Title: Materials Data on V3Sb2(PO4)6 by Materials Project

Abstract

V3Sb2(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 (1.90 Å) and three longer (1.93 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 (1.92 Å) and three longer (1.99 Å) V–O bond length. In the third V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.82 Å) and three longer (2.36 Å) V–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.01 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra thatmore » share corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of P–O bond distances ranging from 1.52–1.59 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 bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ 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 distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V4+, one Sb3+, 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

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-773504
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; V3Sb2(PO4)6; O-P-Sb-V
OSTI Identifier:
1301917
DOI:
10.17188/1301917

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on V3Sb2(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301917.
Persson, Kristin, & Project, Materials. Materials Data on V3Sb2(PO4)6 by Materials Project. United States. doi:10.17188/1301917.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on V3Sb2(PO4)6 by Materials Project". United States. doi:10.17188/1301917. https://www.osti.gov/servlets/purl/1301917. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1301917,
title = {Materials Data on V3Sb2(PO4)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {V3Sb2(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 (1.90 Å) and three longer (1.93 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 (1.92 Å) and three longer (1.99 Å) V–O bond length. In the third V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.82 Å) and three longer (2.36 Å) V–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.01 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.11 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 corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of P–O bond distances ranging from 1.52–1.59 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 bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ 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 distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V4+, one Sb3+, 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 = {10.17188/1301917},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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