U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlCrNiF6 by Materials Project
Abstract
CrNiTlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.93 Å) and two longer (1.97 Å) Cr–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are two shorter (1.99 Å) and four longer (2.03 Å) Ni–F bond lengths. Tl1+ is bonded to six F1- atoms to form TlF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Tl–F bond distances ranging from 3.02–3.26 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and one Tl1+ atom. In the second F1- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1216839
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; TlCrNiF6; Cr-F-Ni-Tl
- OSTI Identifier:
- 1728951
- DOI:
- https://doi.org/10.17188/1728951
Citation Formats
The Materials Project. Materials Data on TlCrNiF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1728951.
The Materials Project. Materials Data on TlCrNiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1728951
The Materials Project. 2020.
"Materials Data on TlCrNiF6 by Materials Project". United States. doi:https://doi.org/10.17188/1728951. https://www.osti.gov/servlets/purl/1728951. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1728951,
title = {Materials Data on TlCrNiF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CrNiTlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.93 Å) and two longer (1.97 Å) Cr–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are two shorter (1.99 Å) and four longer (2.03 Å) Ni–F bond lengths. Tl1+ is bonded to six F1- atoms to form TlF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Tl–F bond distances ranging from 3.02–3.26 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and one Tl1+ atom.},
doi = {10.17188/1728951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}