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Title: Materials Data on LiMnNbO4 by Materials Project

Abstract

LiMnNbO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Mn–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi2MnNb trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Mn2+ atommore » to form a mixture of distorted edge and corner-sharing OLiMnNb2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-772258
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; LiMnNbO4; Li-Mn-Nb-O
OSTI Identifier:
1301141
DOI:
10.17188/1301141

Citation Formats

The Materials Project. Materials Data on LiMnNbO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1301141.
The Materials Project. Materials Data on LiMnNbO4 by Materials Project. United States. doi:10.17188/1301141.
The Materials Project. 2017. "Materials Data on LiMnNbO4 by Materials Project". United States. doi:10.17188/1301141. https://www.osti.gov/servlets/purl/1301141. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1301141,
title = {Materials Data on LiMnNbO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnNbO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Mn–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi2MnNb trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnNb2 trigonal pyramids.},
doi = {10.17188/1301141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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