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Title: Materials Data on VPO5 by Materials Project

Abstract

VOPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of V–O bond distances ranging from 1.83–1.93 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.

Publication Date:
Other Number(s):
mp-1104323
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; VPO5; O-P-V
OSTI Identifier:
1685736
DOI:
https://doi.org/10.17188/1685736

Citation Formats

The Materials Project. Materials Data on VPO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685736.
The Materials Project. Materials Data on VPO5 by Materials Project. United States. doi:https://doi.org/10.17188/1685736
The Materials Project. 2019. "Materials Data on VPO5 by Materials Project". United States. doi:https://doi.org/10.17188/1685736. https://www.osti.gov/servlets/purl/1685736. Pub date:Sat Nov 16 00:00:00 EST 2019
@article{osti_1685736,
title = {Materials Data on VPO5 by Materials Project},
author = {The Materials Project},
abstractNote = {VOPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of V–O bond distances ranging from 1.83–1.93 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.},
doi = {10.17188/1685736},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}