U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsVZnF6 by Materials Project
Abstract
CsVZnF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent VF6 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.24–3.30 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent ZnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.95 Å) and two longer (2.03 Å) V–F bond length. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are two shorter (2.01 Å) and four longer (2.10 Å) Zn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site,more »
- Publication Date:
- Other Number(s):
- mp-1225824
- 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-F-V-Zn; CsVZnF6; crystal structure
- OSTI Identifier:
- 1652565
- DOI:
- https://doi.org/10.17188/1652565
Citation Formats
Materials Data on CsVZnF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652565.
Materials Data on CsVZnF6 by Materials Project. United States. doi:https://doi.org/10.17188/1652565
2020.
"Materials Data on CsVZnF6 by Materials Project". United States. doi:https://doi.org/10.17188/1652565. https://www.osti.gov/servlets/purl/1652565. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1652565,
title = {Materials Data on CsVZnF6 by Materials Project},
abstractNote = {CsVZnF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent VF6 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.24–3.30 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent ZnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.95 Å) and two longer (2.03 Å) V–F bond length. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are two shorter (2.01 Å) and four longer (2.10 Å) Zn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one V3+, and one Zn2+ atom.},
doi = {10.17188/1652565},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}