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Title: Materials Data on VPO5 by Materials Project

Abstract

VOPO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–O bond distances ranging from 1.64–2.14 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 31–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to onemore » V5+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mvc-11633
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:
1318273
DOI:
10.17188/1318273

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on VPO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318273.
Persson, Kristin, & Project, Materials. Materials Data on VPO5 by Materials Project. United States. doi:10.17188/1318273.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on VPO5 by Materials Project". United States. doi:10.17188/1318273. https://www.osti.gov/servlets/purl/1318273. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1318273,
title = {Materials Data on VPO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {VOPO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–O bond distances ranging from 1.64–2.14 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 31–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom.},
doi = {10.17188/1318273},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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