skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LaNiBN by Materials Project

Abstract

LaNiBN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing LaN5 square pyramids. There are one shorter (2.53 Å) and four longer (2.67 Å) La–N bond lengths. Ni3+ is bonded to four equivalent B3- atoms to form distorted NiB4 tetrahedra that share corners with four equivalent NLa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Ni–B bond lengths are 2.13 Å. B3- is bonded in a single-bond geometry to four equivalent Ni3+ and one N3- atom. The B–N bond length is 1.44 Å. N3- is bonded to five equivalent La3+ and one B3- atom to form distorted NLa5B octahedra that share corners with four equivalent NLa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent NLa5B octahedra. The corner-sharing octahedral tilt angles are 3°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-20881
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; LaNiBN; B-La-N-Ni
OSTI Identifier:
1196077
DOI:
10.17188/1196077

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LaNiBN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1196077.
Persson, Kristin, & Project, Materials. Materials Data on LaNiBN by Materials Project. United States. doi:10.17188/1196077.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LaNiBN by Materials Project". United States. doi:10.17188/1196077. https://www.osti.gov/servlets/purl/1196077. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1196077,
title = {Materials Data on LaNiBN by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LaNiBN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing LaN5 square pyramids. There are one shorter (2.53 Å) and four longer (2.67 Å) La–N bond lengths. Ni3+ is bonded to four equivalent B3- atoms to form distorted NiB4 tetrahedra that share corners with four equivalent NLa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Ni–B bond lengths are 2.13 Å. B3- is bonded in a single-bond geometry to four equivalent Ni3+ and one N3- atom. The B–N bond length is 1.44 Å. N3- is bonded to five equivalent La3+ and one B3- atom to form distorted NLa5B octahedra that share corners with four equivalent NLa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent NLa5B octahedra. The corner-sharing octahedral tilt angles are 3°.},
doi = {10.17188/1196077},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: