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Title: Materials Data on Li2MnAlO4 by Materials Project

Abstract

Li2MnAlO4 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 to five O2- atoms to form LiO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four equivalent AlO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two equivalent LiO5 trigonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent AlO5 trigonal bipyramids, corners with four equivalent MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.11 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with two equivalent AlO5 trigonal bipyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent AlO5 trigonal bipyramids, andmore » edges with four LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with six LiO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two equivalent MnO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.79–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form OLi3MnAl trigonal bipyramids that share corners with eight OLi3MnAl trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn3+, and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi2MnAl2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3MnAl trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+, two equivalent Mn3+, and one Al3+ atom to form OLi2Mn2Al trigonal bipyramids that share corners with eight OLi2MnAl2 trigonal bipyramids and edges with six OLi3MnAl trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-770551
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; Li2MnAlO4; Al-Li-Mn-O
OSTI Identifier:
1299868
DOI:
10.17188/1299868

Citation Formats

The Materials Project. Materials Data on Li2MnAlO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299868.
The Materials Project. Materials Data on Li2MnAlO4 by Materials Project. United States. doi:10.17188/1299868.
The Materials Project. 2020. "Materials Data on Li2MnAlO4 by Materials Project". United States. doi:10.17188/1299868. https://www.osti.gov/servlets/purl/1299868. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1299868,
title = {Materials Data on Li2MnAlO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MnAlO4 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 to five O2- atoms to form LiO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four equivalent AlO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two equivalent LiO5 trigonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent AlO5 trigonal bipyramids, corners with four equivalent MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.11 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with two equivalent AlO5 trigonal bipyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent AlO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with six LiO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two equivalent MnO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.79–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form OLi3MnAl trigonal bipyramids that share corners with eight OLi3MnAl trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn3+, and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi2MnAl2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3MnAl trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+, two equivalent Mn3+, and one Al3+ atom to form OLi2Mn2Al trigonal bipyramids that share corners with eight OLi2MnAl2 trigonal bipyramids and edges with six OLi3MnAl trigonal bipyramids.},
doi = {10.17188/1299868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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