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Title: Materials Data on VPHO5 by Materials Project

Abstract

VOHPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing VH2O4 octahedra. Both V–H bond lengths are 1.85 Å. There is two shorter (1.67 Å) and two longer (2.07 Å) V–O bond length. In the second V4+ site, V4+ is bonded to eight O2- atoms to form corner-sharing VO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–O bond distances ranging from 2.19–2.44 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.23–2.34 Å. H1+ is bonded in a single-bond geometry to one V4+ and one O2- atom. The H–O bond length is 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V4+, one H1+, and one O2- atom. The O–O bond length is 1.68 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom. In the thirdmore » O2- site, O2- is bonded in a distorted L-shaped geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1101197
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; VPHO5; H-O-P-V
OSTI Identifier:
1666711
DOI:
https://doi.org/10.17188/1666711

Citation Formats

The Materials Project. Materials Data on VPHO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666711.
The Materials Project. Materials Data on VPHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1666711
The Materials Project. 2020. "Materials Data on VPHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1666711. https://www.osti.gov/servlets/purl/1666711. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1666711,
title = {Materials Data on VPHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {VOHPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing VH2O4 octahedra. Both V–H bond lengths are 1.85 Å. There is two shorter (1.67 Å) and two longer (2.07 Å) V–O bond length. In the second V4+ site, V4+ is bonded to eight O2- atoms to form corner-sharing VO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–O bond distances ranging from 2.19–2.44 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.23–2.34 Å. H1+ is bonded in a single-bond geometry to one V4+ and one O2- atom. The H–O bond length is 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V4+, one H1+, and one O2- atom. The O–O bond length is 1.68 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom.},
doi = {10.17188/1666711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}