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Title: Materials Data on Cs2V2H2O7 by Materials Project

Abstract

Cs2V2H2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.50 Å. V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Cs1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+more » and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204913
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; Cs2V2H2O7; Cs-H-O-V
OSTI Identifier:
1718601
DOI:
https://doi.org/10.17188/1718601

Citation Formats

The Materials Project. Materials Data on Cs2V2H2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718601.
The Materials Project. Materials Data on Cs2V2H2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1718601
The Materials Project. 2020. "Materials Data on Cs2V2H2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1718601. https://www.osti.gov/servlets/purl/1718601. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1718601,
title = {Materials Data on Cs2V2H2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2V2H2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.50 Å. V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Cs1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V5+ atom.},
doi = {10.17188/1718601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}