Materials Data on CsNb4Br11 by Materials Project
CsNb4Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.80–4.10 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form a mixture of distorted edge and face-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.58–2.82 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.64–2.78 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Nb+2.50+ 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:
- 1275297
- Report Number(s):
- mp-569853
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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