U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCr(SiO3)2 by Materials Project
Abstract
LiCrSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.51 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiCr2Si trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-18727
- 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; LiCr(SiO3)2; Cr-Li-O-Si
- OSTI Identifier:
- 1193407
- DOI:
- https://doi.org/10.17188/1193407
Citation Formats
The Materials Project. Materials Data on LiCr(SiO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193407.
The Materials Project. Materials Data on LiCr(SiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1193407
The Materials Project. 2020.
"Materials Data on LiCr(SiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1193407. https://www.osti.gov/servlets/purl/1193407. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1193407,
title = {Materials Data on LiCr(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCrSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.51 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiCr2Si trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one Si4+ atom.},
doi = {10.17188/1193407},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}