Materials Data on NbTeCl9 by Materials Project
NbTeCl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NbTeCl9 clusters. Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share a cornercorner with one TeCl6 octahedra and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Nb–Cl bond distances ranging from 2.30–2.54 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one NbCl6 octahedra and an edgeedge with one NbCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–Cl bond distances ranging from 2.34–3.26 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Nb5+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ 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 single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to one Nb5+ 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:
- 1281585
- Report Number(s):
- mp-669348
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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