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Title: Materials Data on Ca(Ni2B)6 by Materials Project

Abstract

Ca(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ca–B bond lengths are 3.15 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ca2+ and seven Ni+1.33+ atoms.

Publication Date:
Other Number(s):
mp-21312
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; Ca(Ni2B)6; B-Ca-Ni
OSTI Identifier:
1196735
DOI:
10.17188/1196735

Citation Formats

The Materials Project. Materials Data on Ca(Ni2B)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1196735.
The Materials Project. Materials Data on Ca(Ni2B)6 by Materials Project. United States. doi:10.17188/1196735.
The Materials Project. 2020. "Materials Data on Ca(Ni2B)6 by Materials Project". United States. doi:10.17188/1196735. https://www.osti.gov/servlets/purl/1196735. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1196735,
title = {Materials Data on Ca(Ni2B)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ca–B bond lengths are 3.15 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ca2+ and seven Ni+1.33+ atoms.},
doi = {10.17188/1196735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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