Materials Data on TlTe by Materials Project
TlTe crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Te1- atoms. There are a spread of Tl–Te bond distances ranging from 3.49–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. There are five inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 10-coordinate geometry to eight Tl1+ and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.15 Å. In the second Te1- site, Te1- is bonded to four equivalent Tl1+ and four Te1- atoms to form corner-sharing TeTl4Te4 hexagonal bipyramids. There are a spread of Te–Te bond distances ranging from 3.01–3.28 Å. In the third Te1- site, Te1- is bonded to four Tl1+ and four Te1- atoms to form corner-sharing TeTl4Te4 hexagonal bipyramids. There are two shorter (3.04 Å) and two longer (3.15 Å) Te–Te bond lengths. In the fourth Te1- site, Te1- is bonded in a 9-coordinate geometry to eight Tl1+ and one Te1- atom. In the fifth Te1- site, Te1- is bonded in a 9-coordinate geometry to eight Tl1+ and one Te1- atom.
- 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:
- 1195607
- Report Number(s):
- mp-2048
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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