Materials Data on Nb4Te12I by Materials Project
Nb4Te12I crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Nb4Te12I ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to five Te+1.50- and one I1- atom to form a mixture of corner and edge-sharing NbTe5I pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.65–2.93 Å. The Nb–I bond length is 3.01 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to five Te+1.50- and one I1- atom to form a mixture of corner and edge-sharing NbTe5I pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.65–2.95 Å. The Nb–I bond length is 3.00 Å. There are six inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a single-bond geometry to one Nb+4.75+ atom. In the second Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a single-bond geometry to one Nb+4.75+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. In the fifth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. In the sixth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. I1- is bonded in a 4-coordinate geometry to four Nb+4.75+ atoms.
- 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:
- 1202852
- Report Number(s):
- mp-28798
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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