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Title: Materials Data on Li2MnNb3O8 by Materials Project

Abstract

Li2Nb3MnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There is one shorter (1.97 Å) and three longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six equivalent NbO6 octahedra. There are three shorter (2.15 Å) and three longer (2.20 Å) Li–O bond lengths. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.05–2.19 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalentmore » NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are three shorter (2.08 Å) and one longer (2.10 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Nb4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Nb4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnNb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Nb4+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OMnNb3 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-775209
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; Li2MnNb3O8; Li-Mn-Nb-O
OSTI Identifier:
1302860
DOI:
https://doi.org/10.17188/1302860

Citation Formats

The Materials Project. Materials Data on Li2MnNb3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302860.
The Materials Project. Materials Data on Li2MnNb3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1302860
The Materials Project. 2020. "Materials Data on Li2MnNb3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1302860. https://www.osti.gov/servlets/purl/1302860. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1302860,
title = {Materials Data on Li2MnNb3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Nb3MnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There is one shorter (1.97 Å) and three longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six equivalent NbO6 octahedra. There are three shorter (2.15 Å) and three longer (2.20 Å) Li–O bond lengths. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.05–2.19 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are three shorter (2.08 Å) and one longer (2.10 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Nb4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Nb4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnNb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Nb4+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OMnNb3 trigonal pyramids.},
doi = {10.17188/1302860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}