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Title: Materials Data on Li3Cr3SiO8 by Materials Project

Abstract

Li3Cr3SiO8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.10 Å) and four longer (2.31 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There aremore » four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.00 Å) and two longer (2.03 Å) Cr–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is two shorter (1.79 Å) and four longer (1.86 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and one Si4+ atom to form OLi2Cr2Si square pyramids that share corners with four equivalent OLi3Cr3 octahedra, corners with five OLi2Cr2Si square pyramids, edges with two equivalent OLi3Cr3 octahedra, and edges with six OLi2Cr2Si square pyramids. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded to two Li1+, two Cr3+, and one Si4+ atom to form OLi2Cr2Si square pyramids that share corners with nine OLi2Cr2Si square pyramids, edges with four equivalent OLi3Cr3 octahedra, and edges with four OLi2Cr2Si square pyramids. In the third O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with two equivalent OLi3Cr3 octahedra, corners with four equivalent OLi2Cr2Si square pyramids, edges with two equivalent OLi3Cr3 octahedra, and edges with ten OLi2Cr2Si square pyramids. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-773368
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; Li3Cr3SiO8; Cr-Li-O-Si
OSTI Identifier:
1301820
DOI:
10.17188/1301820

Citation Formats

The Materials Project. Materials Data on Li3Cr3SiO8 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1301820.
The Materials Project. Materials Data on Li3Cr3SiO8 by Materials Project. United States. doi:10.17188/1301820.
The Materials Project. 2017. "Materials Data on Li3Cr3SiO8 by Materials Project". United States. doi:10.17188/1301820. https://www.osti.gov/servlets/purl/1301820. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1301820,
title = {Materials Data on Li3Cr3SiO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Cr3SiO8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.10 Å) and four longer (2.31 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.00 Å) and two longer (2.03 Å) Cr–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is two shorter (1.79 Å) and four longer (1.86 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and one Si4+ atom to form OLi2Cr2Si square pyramids that share corners with four equivalent OLi3Cr3 octahedra, corners with five OLi2Cr2Si square pyramids, edges with two equivalent OLi3Cr3 octahedra, and edges with six OLi2Cr2Si square pyramids. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded to two Li1+, two Cr3+, and one Si4+ atom to form OLi2Cr2Si square pyramids that share corners with nine OLi2Cr2Si square pyramids, edges with four equivalent OLi3Cr3 octahedra, and edges with four OLi2Cr2Si square pyramids. In the third O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with two equivalent OLi3Cr3 octahedra, corners with four equivalent OLi2Cr2Si square pyramids, edges with two equivalent OLi3Cr3 octahedra, and edges with ten OLi2Cr2Si square pyramids. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1301820},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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