Materials Data on TlBiF4 by Materials Project
TlBiF4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.59–3.01 Å. Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.53 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Tl1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent Tl1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing FTl3Bi tetrahedra. In the third F1- site, F1- is bonded to one Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing FTlBi3 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms.
- 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:
- 1282529
- Report Number(s):
- mp-674849
- Country of Publication:
- United States
- Language:
- English
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