Materials Data on Tl2NiF4 by Materials Project
NiTl2F4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ni–F bond lengths. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.89–2.95 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ni2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded to one Ni2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing FTl5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
- 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:
- 1679274
- Report Number(s):
- mp-1206532
- Country of Publication:
- United States
- Language:
- English
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