Materials Data on TlCrNiF6 by Materials Project
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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1728951
- Report Number(s):
- mp-1216839
- Country of Publication:
- United States
- Language:
- English
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