Materials Data on LiCaBO3 by Materials Project
Abstract
LiCaBO3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ca–O bond distances ranging from 2.38–2.52 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+, one Ca2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi4CaB octahedra. The corner-sharing octahedral tilt angles are 5°.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-966801
- 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; LiCaBO3; B-Ca-Li-O
- OSTI Identifier:
- 1313508
- DOI:
- https://doi.org/10.17188/1313508
Citation Formats
The Materials Project. Materials Data on LiCaBO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1313508.
The Materials Project. Materials Data on LiCaBO3 by Materials Project. United States. doi:https://doi.org/10.17188/1313508
The Materials Project. 2020.
"Materials Data on LiCaBO3 by Materials Project". United States. doi:https://doi.org/10.17188/1313508. https://www.osti.gov/servlets/purl/1313508. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1313508,
title = {Materials Data on LiCaBO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCaBO3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ca–O bond distances ranging from 2.38–2.52 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+, one Ca2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi4CaB octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three equivalent Ca2+, and one B3+ atom.},
doi = {10.17188/1313508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}