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Title: Materials Data on Sc7NiBr12 by Materials Project

Abstract

Sc7NiBr12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Br atoms to form edge-sharing ScBr6 octahedra. All Sc–Br bond lengths are 2.73 Å. In the second Sc site, Sc is bonded to one Ni and five Br atoms to form ScNiBr5 octahedra that share corners with three equivalent ScNiBr5 octahedra and edges with six ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Sc–Ni bond length is 2.46 Å. There are a spread of Sc–Br bond distances ranging from 2.72–3.01 Å. Ni is bonded in an octahedral geometry to six equivalent Sc atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms.

Publication Date:
Other Number(s):
mp-1190159
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; Sc7NiBr12; Br-Ni-Sc
OSTI Identifier:
1727093
DOI:
https://doi.org/10.17188/1727093

Citation Formats

The Materials Project. Materials Data on Sc7NiBr12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727093.
The Materials Project. Materials Data on Sc7NiBr12 by Materials Project. United States. doi:https://doi.org/10.17188/1727093
The Materials Project. 2019. "Materials Data on Sc7NiBr12 by Materials Project". United States. doi:https://doi.org/10.17188/1727093. https://www.osti.gov/servlets/purl/1727093. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1727093,
title = {Materials Data on Sc7NiBr12 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc7NiBr12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Br atoms to form edge-sharing ScBr6 octahedra. All Sc–Br bond lengths are 2.73 Å. In the second Sc site, Sc is bonded to one Ni and five Br atoms to form ScNiBr5 octahedra that share corners with three equivalent ScNiBr5 octahedra and edges with six ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Sc–Ni bond length is 2.46 Å. There are a spread of Sc–Br bond distances ranging from 2.72–3.01 Å. Ni is bonded in an octahedral geometry to six equivalent Sc atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms.},
doi = {10.17188/1727093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}