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Title: Materials Data on Li2Mn2(SiO3)3 by Materials Project

Abstract

Li2Mn2(SiO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.80 Å. In the second Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.12 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO4 tetrahedra and corners withmore » two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are nine 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 bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Si4+ atom to form distorted edge-sharing OLi2MnSi tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-849428
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; Li2Mn2(SiO3)3; Li-Mn-O-Si
OSTI Identifier:
1308249
DOI:
https://doi.org/10.17188/1308249

Citation Formats

The Materials Project. Materials Data on Li2Mn2(SiO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308249.
The Materials Project. Materials Data on Li2Mn2(SiO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1308249
The Materials Project. 2020. "Materials Data on Li2Mn2(SiO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1308249. https://www.osti.gov/servlets/purl/1308249. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1308249,
title = {Materials Data on Li2Mn2(SiO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Mn2(SiO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.80 Å. In the second Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.12 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are nine 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 bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Si4+ atom to form distorted edge-sharing OLi2MnSi tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Si4+ atoms.},
doi = {10.17188/1308249},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}