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Title: Materials Data on Li3CrSiCO7 by Materials Project

Abstract

Li3CrSiCO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.58 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.15 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of corner and edge-sharing OLi3Cmore » tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Si4+ atom to form distorted OLi2CrSi trigonal pyramids that share corners with five OLi3C tetrahedra, corners with two OLi2CrSi trigonal pyramids, and edges with two OLi2CrSi trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Cr3+, and one Si4+ atom to form distorted OLi2CrSi tetrahedra that share corners with ten OLi2CrSi trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Cr3+, and one Si4+ atom to form distorted OLi2CrSi trigonal pyramids that share corners with six OLi3C tetrahedra, corners with two equivalent OLi2CrSi trigonal pyramids, and edges with two equivalent OLi2CrSi trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-774236
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; Li3CrSiCO7; C-Cr-Li-O-Si
OSTI Identifier:
1302427
DOI:
10.17188/1302427

Citation Formats

The Materials Project. Materials Data on Li3CrSiCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302427.
The Materials Project. Materials Data on Li3CrSiCO7 by Materials Project. United States. doi:10.17188/1302427.
The Materials Project. 2020. "Materials Data on Li3CrSiCO7 by Materials Project". United States. doi:10.17188/1302427. https://www.osti.gov/servlets/purl/1302427. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1302427,
title = {Materials Data on Li3CrSiCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CrSiCO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.58 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.15 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Si4+ atom to form distorted OLi2CrSi trigonal pyramids that share corners with five OLi3C tetrahedra, corners with two OLi2CrSi trigonal pyramids, and edges with two OLi2CrSi trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Cr3+, and one Si4+ atom to form distorted OLi2CrSi tetrahedra that share corners with ten OLi2CrSi trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Cr3+, and one Si4+ atom to form distorted OLi2CrSi trigonal pyramids that share corners with six OLi3C tetrahedra, corners with two equivalent OLi2CrSi trigonal pyramids, and edges with two equivalent OLi2CrSi trigonal pyramids.},
doi = {10.17188/1302427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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