Materials Data on Hf(TlTe)4 by Materials Project
Hf(TlTe)4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six Te2- atoms to form face-sharing HfTe6 octahedra. There are three shorter (2.87 Å) and three longer (3.01 Å) Hf–Te bond lengths. In the second Hf4+ site, Hf4+ is bonded to six equivalent Te2- atoms to form face-sharing HfTe6 octahedra. All Hf–Te bond lengths are 2.93 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three equivalent Te2- atoms. There are one shorter (3.59 Å) and one longer (3.77 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.27–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to three Tl1+ and seven Te2- atoms. The Tl–Tl bond length is 3.63 Å. There are a spread of Tl–Te bond distances ranging from 3.39–3.95 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Hf4+ and six Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Hf4+ and four equivalent Tl1+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1316593
- Report Number(s):
- mp-984696
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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