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Title: Materials Data on LiMnAlO4 by Materials Project

Abstract

LiAlMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent AlO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Mn–O bond distances ranging from 1.87–1.99 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Al–O bond distances ranging from 1.84–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn4+ and three equivalent Al3+ atoms to form OMnAl3 trigonal pyramids that share a cornercorner with one OLi2Mn2Al trigonal bipyramid, corners with two equivalent OMnAl3 trigonal pyramids, edges with two equivalent OLi2Mn2Al trigonal bipyramids, and edges with two equivalent OMnAl3 trigonal pyramids. In the secondmore » O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Li1+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn4+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn4+, and one Al3+ atom to form distorted OLi2Mn2Al trigonal bipyramids that share a cornercorner with one OMnAl3 trigonal pyramid, edges with two equivalent OLi2Mn2Al trigonal bipyramids, and edges with two equivalent OMnAl3 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-770386
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; LiMnAlO4; Al-Li-Mn-O
OSTI Identifier:
1299744
DOI:
10.17188/1299744

Citation Formats

The Materials Project. Materials Data on LiMnAlO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299744.
The Materials Project. Materials Data on LiMnAlO4 by Materials Project. United States. doi:10.17188/1299744.
The Materials Project. 2020. "Materials Data on LiMnAlO4 by Materials Project". United States. doi:10.17188/1299744. https://www.osti.gov/servlets/purl/1299744. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1299744,
title = {Materials Data on LiMnAlO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiAlMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent AlO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Mn–O bond distances ranging from 1.87–1.99 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Al–O bond distances ranging from 1.84–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn4+ and three equivalent Al3+ atoms to form OMnAl3 trigonal pyramids that share a cornercorner with one OLi2Mn2Al trigonal bipyramid, corners with two equivalent OMnAl3 trigonal pyramids, edges with two equivalent OLi2Mn2Al trigonal bipyramids, and edges with two equivalent OMnAl3 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Li1+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn4+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn4+, and one Al3+ atom to form distorted OLi2Mn2Al trigonal bipyramids that share a cornercorner with one OMnAl3 trigonal pyramid, edges with two equivalent OLi2Mn2Al trigonal bipyramids, and edges with two equivalent OMnAl3 trigonal pyramids.},
doi = {10.17188/1299744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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