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Title: Materials Data on CsLu(NbCl3)6 by Materials Project

Abstract

CsLuNb6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are six shorter (3.90 Å) and six longer (3.91 Å) Cs–Cl bond lengths. 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 2.63 Å. Nb+2.33+ 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 43°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Lu3+, and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-570921
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsLu(NbCl3)6; Cl-Cs-Lu-Nb
OSTI Identifier:
1276001
DOI:
https://doi.org/10.17188/1276001

Citation Formats

The Materials Project. Materials Data on CsLu(NbCl3)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276001.
The Materials Project. Materials Data on CsLu(NbCl3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1276001
The Materials Project. 2020. "Materials Data on CsLu(NbCl3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1276001. https://www.osti.gov/servlets/purl/1276001. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1276001,
title = {Materials Data on CsLu(NbCl3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsLuNb6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are six shorter (3.90 Å) and six longer (3.91 Å) Cs–Cl bond lengths. 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 2.63 Å. Nb+2.33+ 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 43°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Lu3+, and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.},
doi = {10.17188/1276001},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}