U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1204913
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cs-H-O-V; Cs2V2H2O7; crystal structure
- OSTI Identifier:
- 1718601
- DOI:
- https://doi.org/10.17188/1718601
Citation Formats
Materials Data on Cs2V2H2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718601.
Materials Data on Cs2V2H2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1718601
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 04:00:00 UTC 2020
@article{osti_1718601,
title = {Materials Data on Cs2V2H2O7 by 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}
}