skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiCr(SiO3)2 by Materials Project

Abstract

LiCrSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six 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. There are two inequivalent Si4+ sites. In the first Si4+ site, 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 32–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, 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 40–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometrymore » to one Li1+, one Cr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Si4+ atom to form distorted corner-sharing OLiCr2Si trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510529
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiCr(SiO3)2; Cr-Li-O-Si
OSTI Identifier:
1262985
DOI:
10.17188/1262985

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiCr(SiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262985.
Persson, Kristin, & Project, Materials. Materials Data on LiCr(SiO3)2 by Materials Project. United States. doi:10.17188/1262985.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiCr(SiO3)2 by Materials Project". United States. doi:10.17188/1262985. https://www.osti.gov/servlets/purl/1262985. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1262985,
title = {Materials Data on LiCr(SiO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiCrSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six 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. There are two inequivalent Si4+ sites. In the first Si4+ site, 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 32–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, 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 40–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Si4+ atom to form distorted corner-sharing OLiCr2Si trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.},
doi = {10.17188/1262985},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: