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Title: Materials Data on VHO3 by Materials Project

Abstract

(V2HO5)2H2O2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one water water molecule and two V2HO5 sheets oriented in the (0, 0, 1) direction. In one of the V2HO5 sheets, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.21 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.03 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three V5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site,more » O2- is bonded in a single-bond geometry to one V5+ atom. In one of the V2HO5 sheets, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.99 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-627684
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; VHO3; H-O-V
OSTI Identifier:
1278894
DOI:
10.17188/1278894

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on VHO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278894.
Persson, Kristin, & Project, Materials. Materials Data on VHO3 by Materials Project. United States. doi:10.17188/1278894.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on VHO3 by Materials Project". United States. doi:10.17188/1278894. https://www.osti.gov/servlets/purl/1278894. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1278894,
title = {Materials Data on VHO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(V2HO5)2H2O2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one water water molecule and two V2HO5 sheets oriented in the (0, 0, 1) direction. In one of the V2HO5 sheets, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.21 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.03 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three V5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In one of the V2HO5 sheets, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.99 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.},
doi = {10.17188/1278894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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