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Title: Materials Data on VPH11O9 by Materials Project

Abstract

(VPH4O7)2(H2)5(H2O2)2 crystallizes in the tetragonal P4_1 space group. The structure is one-dimensional and consists of twelve dihydrogen molecules; four water water molecules; and two VPH4O7 ribbons oriented in the (0, 0, 1) direction. In each VPH4O7 ribbon, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–31°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. Themore » H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1178916
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; VPH11O9; H-O-P-V
OSTI Identifier:
1689094
DOI:
https://doi.org/10.17188/1689094

Citation Formats

The Materials Project. Materials Data on VPH11O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689094.
The Materials Project. Materials Data on VPH11O9 by Materials Project. United States. doi:https://doi.org/10.17188/1689094
The Materials Project. 2019. "Materials Data on VPH11O9 by Materials Project". United States. doi:https://doi.org/10.17188/1689094. https://www.osti.gov/servlets/purl/1689094. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1689094,
title = {Materials Data on VPH11O9 by Materials Project},
author = {The Materials Project},
abstractNote = {(VPH4O7)2(H2)5(H2O2)2 crystallizes in the tetragonal P4_1 space group. The structure is one-dimensional and consists of twelve dihydrogen molecules; four water water molecules; and two VPH4O7 ribbons oriented in the (0, 0, 1) direction. In each VPH4O7 ribbon, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–31°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom.},
doi = {10.17188/1689094},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}