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Title: Materials Data on BaNiC4Br by Materials Project

Abstract

BaNiC4Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Br1- atoms. All Ba–Br bond lengths are 3.53 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four equivalent C+0.50- and two equivalent Br1- atoms to form corner-sharing NiC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–C bond lengths are 1.88 Å. Both Ni–Br bond lengths are 2.53 Å. In the second Ni1+ site, Ni1+ is bonded to four equivalent C+0.50- and two equivalent Br1- atoms to form corner-sharing NiC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–C bond lengths are 1.88 Å. Both Ni–Br bond lengths are 2.49 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted linear geometry to one Ni1+ and one C+0.50- atom. The C–C bond length is 1.25 Å. In the second C+0.50- site, C+0.50- is bonded in a distorted linear geometry to one Ni1+ and one C+0.50- atom. Br1- is bonded to four equivalent Ba2+ and two Ni1+ atoms to form a mixture of distorted edge and corner-sharing BrBa4Ni2 octahedra.more » The corner-sharing octahedra tilt angles range from 0–1°.« less

Publication Date:
Other Number(s):
mp-1147570
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; BaNiC4Br; Ba-Br-C-Ni
OSTI Identifier:
1699333
DOI:
https://doi.org/10.17188/1699333

Citation Formats

The Materials Project. Materials Data on BaNiC4Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1699333.
The Materials Project. Materials Data on BaNiC4Br by Materials Project. United States. doi:https://doi.org/10.17188/1699333
The Materials Project. 2020. "Materials Data on BaNiC4Br by Materials Project". United States. doi:https://doi.org/10.17188/1699333. https://www.osti.gov/servlets/purl/1699333. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1699333,
title = {Materials Data on BaNiC4Br by Materials Project},
author = {The Materials Project},
abstractNote = {BaNiC4Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Br1- atoms. All Ba–Br bond lengths are 3.53 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four equivalent C+0.50- and two equivalent Br1- atoms to form corner-sharing NiC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–C bond lengths are 1.88 Å. Both Ni–Br bond lengths are 2.53 Å. In the second Ni1+ site, Ni1+ is bonded to four equivalent C+0.50- and two equivalent Br1- atoms to form corner-sharing NiC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–C bond lengths are 1.88 Å. Both Ni–Br bond lengths are 2.49 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted linear geometry to one Ni1+ and one C+0.50- atom. The C–C bond length is 1.25 Å. In the second C+0.50- site, C+0.50- is bonded in a distorted linear geometry to one Ni1+ and one C+0.50- atom. Br1- is bonded to four equivalent Ba2+ and two Ni1+ atoms to form a mixture of distorted edge and corner-sharing BrBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1699333},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}