U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3Sc(BO3)2 by Materials Project
Abstract
Li3Sc(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent ScO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 68–77°. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.13 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.14 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sc3+, and one B3+ atom. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-557012
- 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; Li3Sc(BO3)2; B-Li-O-Sc
- OSTI Identifier:
- 1269651
- DOI:
- https://doi.org/10.17188/1269651
Citation Formats
The Materials Project. Materials Data on Li3Sc(BO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269651.
The Materials Project. Materials Data on Li3Sc(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269651
The Materials Project. 2020.
"Materials Data on Li3Sc(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269651. https://www.osti.gov/servlets/purl/1269651. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1269651,
title = {Materials Data on Li3Sc(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Sc(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent ScO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 68–77°. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.13 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.14 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded to two Li1+, one Sc3+, and one B3+ atom to form distorted corner-sharing OLi2ScB tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sc3+, and one B3+ atom.},
doi = {10.17188/1269651},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}