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Title: Materials Data on Li3MnSiCO7 by Materials Project

Abstract

Li3MnSiCO7 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 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 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 2.01–2.70 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.39 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. 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 two shorter (1.29 Å) and one longer (1.31 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 edge and corner-sharingmore » OLi3C tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Mn3+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share corners with five OLi3C tetrahedra, corners with two OLi2MnSi trigonal pyramids, and edges with two OLi2MnSi trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Mn3+, and one Si4+ atom to form distorted OLi2MnSi tetrahedra that share corners with ten OLi2MnSi trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Mn3+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share corners with six OLi3C tetrahedra, corners with two equivalent OLi2MnSi trigonal pyramids, and edges with two equivalent OLi2MnSi trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-772668
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; Li3MnSiCO7; C-Li-Mn-O-Si
OSTI Identifier:
1301406
DOI:
10.17188/1301406

Citation Formats

The Materials Project. Materials Data on Li3MnSiCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301406.
The Materials Project. Materials Data on Li3MnSiCO7 by Materials Project. United States. doi:10.17188/1301406.
The Materials Project. 2020. "Materials Data on Li3MnSiCO7 by Materials Project". United States. doi:10.17188/1301406. https://www.osti.gov/servlets/purl/1301406. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1301406,
title = {Materials Data on Li3MnSiCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3MnSiCO7 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 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 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 2.01–2.70 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.39 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. 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 two shorter (1.29 Å) and one longer (1.31 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 edge and corner-sharing OLi3C tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Mn3+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share corners with five OLi3C tetrahedra, corners with two OLi2MnSi trigonal pyramids, and edges with two OLi2MnSi trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Mn3+, and one Si4+ atom to form distorted OLi2MnSi tetrahedra that share corners with ten OLi2MnSi trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Mn3+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share corners with six OLi3C tetrahedra, corners with two equivalent OLi2MnSi trigonal pyramids, and edges with two equivalent OLi2MnSi trigonal pyramids.},
doi = {10.17188/1301406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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