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Title: Materials Data on Li2Cr(Si2O5)3 by Materials Project

Abstract

Li2Cr(Si2O5)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.44 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–1.98 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bondmore » distances ranging from 1.59–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-775340
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; Li2Cr(Si2O5)3; Cr-Li-O-Si
OSTI Identifier:
1303077
DOI:
https://doi.org/10.17188/1303077

Citation Formats

The Materials Project. Materials Data on Li2Cr(Si2O5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303077.
The Materials Project. Materials Data on Li2Cr(Si2O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1303077
The Materials Project. 2020. "Materials Data on Li2Cr(Si2O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1303077. https://www.osti.gov/servlets/purl/1303077. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1303077,
title = {Materials Data on Li2Cr(Si2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cr(Si2O5)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.44 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–1.98 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1303077},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}