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Title: Materials Data on Li3MnAlO4 by Materials Project

Abstract

Li3MnAlO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.22 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances rangingmore » from 1.91–2.27 Å. Mn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.16 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3MnAl trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3MnAl trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3MnAl trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-770591
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; Li3MnAlO4; Al-Li-Mn-O
OSTI Identifier:
1299906
DOI:
10.17188/1299906

Citation Formats

The Materials Project. Materials Data on Li3MnAlO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299906.
The Materials Project. Materials Data on Li3MnAlO4 by Materials Project. United States. doi:10.17188/1299906.
The Materials Project. 2020. "Materials Data on Li3MnAlO4 by Materials Project". United States. doi:10.17188/1299906. https://www.osti.gov/servlets/purl/1299906. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1299906,
title = {Materials Data on Li3MnAlO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3MnAlO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.22 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.27 Å. Mn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.16 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3MnAl trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3MnAl trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3MnAl trigonal bipyramids.},
doi = {10.17188/1299906},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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