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Title: Materials Data on CaNiBN by Materials Project

Abstract

CaNiBN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are one shorter (2.46 Å) and four longer (2.50 Å) Ca–N bond lengths. Ni4+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent NCa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–B bond lengths are 2.12 Å. B3- is bonded in a single-bond geometry to four equivalent Ni4+ and one N3- atom. The B–N bond length is 1.39 Å. N3- is bonded to five equivalent Ca2+ and one B3- atom to form distorted NCa5B octahedra that share corners with four equivalent NCa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent NCa5B octahedra. The corner-sharing octahedral tilt angles are 2°.

Authors:
Publication Date:
Other Number(s):
mp-1079500
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaNiBN; B-Ca-N-Ni
OSTI Identifier:
1732863
DOI:
https://doi.org/10.17188/1732863

Citation Formats

The Materials Project. Materials Data on CaNiBN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732863.
The Materials Project. Materials Data on CaNiBN by Materials Project. United States. doi:https://doi.org/10.17188/1732863
The Materials Project. 2020. "Materials Data on CaNiBN by Materials Project". United States. doi:https://doi.org/10.17188/1732863. https://www.osti.gov/servlets/purl/1732863. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732863,
title = {Materials Data on CaNiBN by Materials Project},
author = {The Materials Project},
abstractNote = {CaNiBN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are one shorter (2.46 Å) and four longer (2.50 Å) Ca–N bond lengths. Ni4+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent NCa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–B bond lengths are 2.12 Å. B3- is bonded in a single-bond geometry to four equivalent Ni4+ and one N3- atom. The B–N bond length is 1.39 Å. N3- is bonded to five equivalent Ca2+ and one B3- atom to form distorted NCa5B octahedra that share corners with four equivalent NCa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent NCa5B octahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1732863},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}