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Title: Materials Data on LiMnSiO4 by Materials Project

Abstract

Li1MnSiO4 crystallizes in the triclinic P-1 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 2.03–2.36 Å. In the second 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 1.98–2.67 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO6 pentagonal pyramids and corners with five SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.19 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four SiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, an edgeedge with one MnO6 pentagonal pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.35 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atomsmore » to form SiO4 tetrahedra that share a cornercorner with one MnO6 pentagonal pyramid and corners with three equivalent MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 pentagonal pyramids, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-780147
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; LiMnSiO4; Li-Mn-O-Si
OSTI Identifier:
1306860
DOI:
10.17188/1306860

Citation Formats

The Materials Project. Materials Data on LiMnSiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306860.
The Materials Project. Materials Data on LiMnSiO4 by Materials Project. United States. doi:10.17188/1306860.
The Materials Project. 2020. "Materials Data on LiMnSiO4 by Materials Project". United States. doi:10.17188/1306860. https://www.osti.gov/servlets/purl/1306860. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1306860,
title = {Materials Data on LiMnSiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li1MnSiO4 crystallizes in the triclinic P-1 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 2.03–2.36 Å. In the second 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 1.98–2.67 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO6 pentagonal pyramids and corners with five SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.19 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four SiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, an edgeedge with one MnO6 pentagonal pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.35 Å. There are two 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 MnO6 pentagonal pyramid and corners with three equivalent MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 pentagonal pyramids, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn3+, and one Si4+ atom.},
doi = {10.17188/1306860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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