U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCa4(BN2)3 by Materials Project
Abstract
LiCa4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent CaN6 octahedra. All Li–N bond lengths are 2.23 Å. Ca2+ is bonded to six equivalent N3- atoms to form distorted CaN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with six equivalent CaN6 octahedra, and faces with two equivalent LiN6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Ca–N bond lengths are 2.56 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. N3- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Ca2+, and one B3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-6799
- 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; LiCa4(BN2)3; B-Ca-Li-N
- OSTI Identifier:
- 1283449
- DOI:
- https://doi.org/10.17188/1283449
Citation Formats
The Materials Project. Materials Data on LiCa4(BN2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283449.
The Materials Project. Materials Data on LiCa4(BN2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1283449
The Materials Project. 2020.
"Materials Data on LiCa4(BN2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1283449. https://www.osti.gov/servlets/purl/1283449. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1283449,
title = {Materials Data on LiCa4(BN2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCa4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent CaN6 octahedra. All Li–N bond lengths are 2.23 Å. Ca2+ is bonded to six equivalent N3- atoms to form distorted CaN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with six equivalent CaN6 octahedra, and faces with two equivalent LiN6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Ca–N bond lengths are 2.56 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. N3- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Ca2+, and one B3+ atom.},
doi = {10.17188/1283449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}