Title: Materials Data on Th6NiBr15 by Materials Project

Abstract

Th6NiBr15 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Th6NiBr15 frameworks. Th is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing ThNiBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Th–Ni bond length is 2.82 Å. There are four shorter (2.94 Å) and one longer (3.08 Å) Th–Br bond lengths. Ni is bonded in an octahedral geometry to six equivalent Th atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two equivalent Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms.

Publication Date:
Other Number(s):
mp-1208385
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Br-Ni-Th; crystal structure; Th6NiBr15
OSTI Identifier:
1677031
DOI:
https://doi.org/10.17188/1677031

Citation Formats

Materials Data on Th6NiBr15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677031.
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Materials Data on Th6NiBr15 by Materials Project. United States. doi:https://doi.org/10.17188/1677031
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2020. "Materials Data on Th6NiBr15 by Materials Project". United States. doi:https://doi.org/10.17188/1677031. https://www.osti.gov/servlets/purl/1677031. Pub date:Wed Apr 29 20:00:00 EDT 2020
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@article{osti_1677031,
title = {Materials Data on Th6NiBr15 by Materials Project},
abstractNote = {Th6NiBr15 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Th6NiBr15 frameworks. Th is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing ThNiBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Th–Ni bond length is 2.82 Å. There are four shorter (2.94 Å) and one longer (3.08 Å) Th–Br bond lengths. Ni is bonded in an octahedral geometry to six equivalent Th atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two equivalent Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms.},
doi = {10.17188/1677031},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1677031
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