U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tl4CrI6 by Materials Project
Abstract
CrTl4I6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cr2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.74 Å) and four longer (3.02 Å) Cr–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.14 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cr2+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded to one Cr2+ and four equivalent Tl1+ atoms to form distorted corner-sharing ITl4Cr square pyramids.
- Publication Date:
- Other Number(s):
- mp-567325
- 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; Cr-I-Tl; Tl4CrI6; crystal structure
- OSTI Identifier:
- 1273805
- DOI:
- https://doi.org/10.17188/1273805
Citation Formats
Materials Data on Tl4CrI6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1273805.
Materials Data on Tl4CrI6 by Materials Project. United States. doi:https://doi.org/10.17188/1273805
2020.
"Materials Data on Tl4CrI6 by Materials Project". United States. doi:https://doi.org/10.17188/1273805. https://www.osti.gov/servlets/purl/1273805. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1273805,
title = {Materials Data on Tl4CrI6 by Materials Project},
abstractNote = {CrTl4I6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cr2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.74 Å) and four longer (3.02 Å) Cr–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.14 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cr2+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded to one Cr2+ and four equivalent Tl1+ atoms to form distorted corner-sharing ITl4Cr square pyramids.},
doi = {10.17188/1273805},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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