Materials Data on TePCl9 by Materials Project
PCl4TeCl5 crystallizes in the orthorhombic Ima2 space group. The structure is one-dimensional and consists of eight [pcl4]+1 molecules and two TeCl5 ribbons oriented in the (0, 1, 0) direction. In each TeCl5 ribbon, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.40–2.90 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.42–2.84 Å. There are eight 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 Te4+ 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 single-bond geometry to 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 bent 150 degrees geometry to two Te4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to 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:
- 1280480
- Report Number(s):
- mp-644827
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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