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

Abstract

CsSm(NbBr3)6 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 (4.15 Å) and six longer (4.24 Å) Cs–Br bond lengths. Sm2+ is bonded to six equivalent Br1- atoms to form SmBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Sm–Br bond lengths are 2.89 Å. Nb+2.50+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one SmBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–Br bond distances ranging from 2.60–2.99 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Sm2+, and one Nb+2.50+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.50+ atoms.

Publication Date:
Other Number(s):
mp-1213498
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; CsSm(NbBr3)6; Br-Cs-Nb-Sm
OSTI Identifier:
1753983
DOI:
https://doi.org/10.17188/1753983

Citation Formats

The Materials Project. Materials Data on CsSm(NbBr3)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753983.
The Materials Project. Materials Data on CsSm(NbBr3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1753983
The Materials Project. 2020. "Materials Data on CsSm(NbBr3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1753983. https://www.osti.gov/servlets/purl/1753983. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1753983,
title = {Materials Data on CsSm(NbBr3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsSm(NbBr3)6 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 (4.15 Å) and six longer (4.24 Å) Cs–Br bond lengths. Sm2+ is bonded to six equivalent Br1- atoms to form SmBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Sm–Br bond lengths are 2.89 Å. Nb+2.50+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one SmBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–Br bond distances ranging from 2.60–2.99 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Sm2+, and one Nb+2.50+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.50+ atoms.},
doi = {10.17188/1753983},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}