U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3In(BO3)2 by Materials Project
Abstract
Li3InB2O6 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 LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three equivalent InO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent InO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.42 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.08–2.22 Å. There are two inequivalent B3+ sites. In the first B3+ site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-556799
- 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; Li3In(BO3)2; B-In-Li-O
- OSTI Identifier:
- 1269544
- DOI:
- https://doi.org/10.17188/1269544
Citation Formats
The Materials Project. Materials Data on Li3In(BO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269544.
The Materials Project. Materials Data on Li3In(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269544
The Materials Project. 2020.
"Materials Data on Li3In(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269544. https://www.osti.gov/servlets/purl/1269544. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269544,
title = {Materials Data on Li3In(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3InB2O6 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 LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three equivalent InO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent InO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.42 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.08–2.22 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 is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one In3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one In3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one In3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one In3+, and one B3+ atom.},
doi = {10.17188/1269544},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}