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Title: Materials Data on CsEr(NbBr3)6 by Materials Project

Abstract

CsErNb6Br18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.07 Å) and six longer (4.18 Å) Cs–Br bond lengths. Er3+ is bonded to six equivalent Br1- atoms to form ErBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Er–Br bond lengths are 2.83 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one ErBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.60–3.01 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one Nb+2.33+ atom.

Publication Date:
Other Number(s):
mp-569903
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsEr(NbBr3)6; Br-Cs-Er-Nb
OSTI Identifier:
1275332
DOI:
10.17188/1275332

Citation Formats

The Materials Project. Materials Data on CsEr(NbBr3)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275332.
The Materials Project. Materials Data on CsEr(NbBr3)6 by Materials Project. United States. doi:10.17188/1275332.
The Materials Project. 2020. "Materials Data on CsEr(NbBr3)6 by Materials Project". United States. doi:10.17188/1275332. https://www.osti.gov/servlets/purl/1275332. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275332,
title = {Materials Data on CsEr(NbBr3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsErNb6Br18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.07 Å) and six longer (4.18 Å) Cs–Br bond lengths. Er3+ is bonded to six equivalent Br1- atoms to form ErBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Er–Br bond lengths are 2.83 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one ErBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.60–3.01 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one Nb+2.33+ atom.},
doi = {10.17188/1275332},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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