skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on V3(H3O5)2 by Materials Project

Abstract

H2V3O8(H2O)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four water molecules and one H2V3O8 sheet oriented in the (1, 0, 0) direction. In the H2V3O8 sheet, there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. There are two 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry tomore » one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-627291
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; V3(H3O5)2; H-O-V
OSTI Identifier:
1278869
DOI:
10.17188/1278869

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on V3(H3O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278869.
Persson, Kristin, & Project, Materials. Materials Data on V3(H3O5)2 by Materials Project. United States. doi:10.17188/1278869.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on V3(H3O5)2 by Materials Project". United States. doi:10.17188/1278869. https://www.osti.gov/servlets/purl/1278869. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278869,
title = {Materials Data on V3(H3O5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {H2V3O8(H2O)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four water molecules and one H2V3O8 sheet oriented in the (1, 0, 0) direction. In the H2V3O8 sheet, there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. There are two 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom.},
doi = {10.17188/1278869},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: