U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsVH24(SO10)2 by Materials Project
Abstract
CsVH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent SO4 tetrahedra. There are six shorter (3.36 Å) and six longer (3.54 Å) Cs–O bond lengths. V5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All V–O bond lengths are 2.02 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 distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share a faceface with one CsO12 cuboctahedra. There is threemore »
- Publication Date:
- Other Number(s):
- mp-744223
- 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-S-V; CsVH24(SO10)2; crystal structure
- OSTI Identifier:
- 1288208
- DOI:
- https://doi.org/10.17188/1288208
Citation Formats
Materials Data on CsVH24(SO10)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1288208.
Materials Data on CsVH24(SO10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1288208
2019.
"Materials Data on CsVH24(SO10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1288208. https://www.osti.gov/servlets/purl/1288208. Pub date:Sat Nov 16 04:00:00 UTC 2019
@article{osti_1288208,
title = {Materials Data on CsVH24(SO10)2 by Materials Project},
abstractNote = {CsVH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent SO4 tetrahedra. There are six shorter (3.36 Å) and six longer (3.54 Å) Cs–O bond lengths. V5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All V–O bond lengths are 2.02 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 distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share a faceface with one CsO12 cuboctahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one S5+ atom.},
doi = {10.17188/1288208},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}