U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs3InF6 by Materials Project
Abstract
Cs3InF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.52 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.83 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one In3+ atom.
- Publication Date:
- Other Number(s):
- mp-1112970
- 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-In; Cs3InF6; crystal structure
- OSTI Identifier:
- 1684397
- DOI:
- https://doi.org/10.17188/1684397
Citation Formats
Materials Data on Cs3InF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1684397.
Materials Data on Cs3InF6 by Materials Project. United States. doi:https://doi.org/10.17188/1684397
2020.
"Materials Data on Cs3InF6 by Materials Project". United States. doi:https://doi.org/10.17188/1684397. https://www.osti.gov/servlets/purl/1684397. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1684397,
title = {Materials Data on Cs3InF6 by Materials Project},
abstractNote = {Cs3InF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.52 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.83 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one In3+ atom.},
doi = {10.17188/1684397},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}