Materials Data on Lu(NbCl3)6 by Materials Project
LuNb6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NbCl5 square pyramids. All Lu–Cl bond lengths are 2.61 Å. Nb+2.50+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one LuCl6 octahedra and corners with four equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.67 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Nb+2.50+ 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:
- 1203695
- Report Number(s):
- mp-29339
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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