Materials Data on TaTeBr9 by Materials Project
TaTeBr9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two TaTeBr9 clusters. Ta5+ is bonded to six Br1- atoms to form TaBr6 octahedra that share a faceface with one TeBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.45–2.65 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a faceface with one TaBr6 octahedra. There are three shorter (2.55 Å) and three longer (3.03 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ta5+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ta5+ and one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ 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:
- 1204188
- Report Number(s):
- mp-29716
- Country of Publication:
- United States
- Language:
- English
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