U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2TlGaI6 by Materials Project
Abstract
K2TlGaI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form distorted KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent TlI6 octahedra, and faces with four equivalent GaI6 octahedra. All K–I bond lengths are 4.33 Å. Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.29 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.82 Å. I1- is bonded in a linear geometry to four equivalent K1+, one Tl1+, and one Ga3+ atom.
- Publication Date:
- Other Number(s):
- mp-1111197
- 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; Ga-I-K-Tl; K2TlGaI6; crystal structure
- OSTI Identifier:
- 1712374
- DOI:
- https://doi.org/10.17188/1712374
Citation Formats
Materials Data on K2TlGaI6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1712374.
Materials Data on K2TlGaI6 by Materials Project. United States. doi:https://doi.org/10.17188/1712374
2020.
"Materials Data on K2TlGaI6 by Materials Project". United States. doi:https://doi.org/10.17188/1712374. https://www.osti.gov/servlets/purl/1712374. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1712374,
title = {Materials Data on K2TlGaI6 by Materials Project},
abstractNote = {K2TlGaI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form distorted KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent TlI6 octahedra, and faces with four equivalent GaI6 octahedra. All K–I bond lengths are 4.33 Å. Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.29 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.82 Å. I1- is bonded in a linear geometry to four equivalent K1+, one Tl1+, and one Ga3+ atom.},
doi = {10.17188/1712374},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}