U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsVI3 by Materials Project
Abstract
CsVI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent VI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent VI6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (4.15 Å) and six longer (4.29 Å) Cs–I bond lengths. V2+ is bonded to six equivalent I1- atoms to form VI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent VI6 octahedra. All V–I bond lengths are 2.86 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent V2+ atoms.
- Publication Date:
- Other Number(s):
- mp-22991
- 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-I-V; CsVI3; crystal structure
- OSTI Identifier:
- 1199144
- DOI:
- https://doi.org/10.17188/1199144
Citation Formats
Materials Data on CsVI3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199144.
Materials Data on CsVI3 by Materials Project. United States. doi:https://doi.org/10.17188/1199144
2020.
"Materials Data on CsVI3 by Materials Project". United States. doi:https://doi.org/10.17188/1199144. https://www.osti.gov/servlets/purl/1199144. Pub date:Sat May 09 04:00:00 UTC 2020
@article{osti_1199144,
title = {Materials Data on CsVI3 by Materials Project},
abstractNote = {CsVI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent VI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent VI6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (4.15 Å) and six longer (4.29 Å) Cs–I bond lengths. V2+ is bonded to six equivalent I1- atoms to form VI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent VI6 octahedra. All V–I bond lengths are 2.86 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent V2+ atoms.},
doi = {10.17188/1199144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}