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:
- Publication Date:
- Other Number(s):
- mp-20881
- 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; LaNiBN; B-La-N-Ni
- OSTI Identifier:
- 1196077
- DOI:
- https://doi.org/10.17188/1196077
Citation Formats
The Materials Project. Materials Data on LaNiBN by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1196077.
The Materials Project. Materials Data on LaNiBN by Materials Project. United States. doi:https://doi.org/10.17188/1196077
The Materials Project. 2020.
"Materials Data on LaNiBN by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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 = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}