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Title: Materials Data on Li2Ti3MnO8 by Materials Project

Abstract

Li2MnTi3O8 is Spinel-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 TiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.19 Å) Li–O bond lengths. In the second 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are one shorter (2.01 Å) and three longer (2.04 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 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 TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 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 » TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are one shorter (2.04 Å) and three longer (2.05 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OLiTi2Mn trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Mn2+ atom to form distorted OTi3Mn trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three equivalent OLiTi2Mn trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-775865
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; Li2Ti3MnO8; Li-Mn-O-Ti
OSTI Identifier:
1303769
DOI:
10.17188/1303769

Citation Formats

The Materials Project. Materials Data on Li2Ti3MnO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303769.
The Materials Project. Materials Data on Li2Ti3MnO8 by Materials Project. United States. doi:10.17188/1303769.
The Materials Project. 2020. "Materials Data on Li2Ti3MnO8 by Materials Project". United States. doi:10.17188/1303769. https://www.osti.gov/servlets/purl/1303769. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1303769,
title = {Materials Data on Li2Ti3MnO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MnTi3O8 is Spinel-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 TiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.19 Å) Li–O bond lengths. In the second 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are one shorter (2.01 Å) and three longer (2.04 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 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 TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are one shorter (2.04 Å) and three longer (2.05 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OLiTi2Mn trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Mn2+ atom to form distorted OTi3Mn trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three equivalent OLiTi2Mn trigonal pyramids.},
doi = {10.17188/1303769},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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