Materials Data on Hf(TeCl6)2 by Materials Project
Hf(TeCl6)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six Hf(TeCl6)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent Cl1- atoms to form HfCl6 octahedra that share corners with six equivalent TeCl5 trigonal bipyramids. All Hf–Cl bond lengths are 2.46 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.30 Å) and three longer (2.82 Å) Hf–Cl bond lengths. Te4+ is bonded to five Cl1- atoms to form TeCl5 trigonal bipyramids that share a cornercorner with one HfCl6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–Cl bond distances ranging from 2.33–2.97 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Hf4+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one Te4+ 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:
- 1281063
- Report Number(s):
- mp-651409
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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