U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3Gd(BO3)2 by Materials Project
Abstract
Li3Gd(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.99 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.68 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-559706
- 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; Li3Gd(BO3)2; B-Gd-Li-O
- OSTI Identifier:
- 1270993
- DOI:
- https://doi.org/10.17188/1270993
Citation Formats
The Materials Project. Materials Data on Li3Gd(BO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270993.
The Materials Project. Materials Data on Li3Gd(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270993
The Materials Project. 2020.
"Materials Data on Li3Gd(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270993. https://www.osti.gov/servlets/purl/1270993. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1270993,
title = {Materials Data on Li3Gd(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Gd(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.99 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.68 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Gd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Gd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Gd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Gd3+, and one B3+ atom.},
doi = {10.17188/1270993},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}