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Title: Materials Data on Li2MnFeO4 by Materials Project

Abstract

Li2MnFeO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 two equivalent FeO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.08 Å) and two longer (2.31 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.08 Å) and two longer (2.32 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6more » octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.01 Å) and four longer (2.08 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.02 Å) and four longer (2.08 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn3+, and one Fe3+ atom to form OLi3Mn2Fe octahedra that share corners with six OLi3Mn2Fe octahedra and edges with twelve OLi3MnFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.08 Å) and one longer (2.31 Å) O–Li bond lengths. In the second O2- site, O2- is bonded to three Li1+, one Mn3+, and two equivalent Fe3+ atoms to form OLi3MnFe2 octahedra that share corners with six equivalent OLi3MnFe2 octahedra and edges with twelve OLi3Mn2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn3+, and one Fe3+ atom to form OLi3Mn2Fe octahedra that share corners with six OLi3Mn2Fe octahedra and edges with twelve OLi3MnFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn3+, and two equivalent Fe3+ atoms to form OLi3MnFe2 octahedra that share corners with six OLi3MnFe2 octahedra and edges with twelve OLi3Mn2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Li bond length is 2.32 Å. The O–Mn bond length is 2.01 Å.« less

Publication Date:
Other Number(s):
mp-775105
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; Li2MnFeO4; Fe-Li-Mn-O
OSTI Identifier:
1302784
DOI:
10.17188/1302784

Citation Formats

The Materials Project. Materials Data on Li2MnFeO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1302784.
The Materials Project. Materials Data on Li2MnFeO4 by Materials Project. United States. doi:10.17188/1302784.
The Materials Project. 2017. "Materials Data on Li2MnFeO4 by Materials Project". United States. doi:10.17188/1302784. https://www.osti.gov/servlets/purl/1302784. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1302784,
title = {Materials Data on Li2MnFeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MnFeO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 two equivalent FeO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.08 Å) and two longer (2.31 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.08 Å) and two longer (2.32 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.01 Å) and four longer (2.08 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.02 Å) and four longer (2.08 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn3+, and one Fe3+ atom to form OLi3Mn2Fe octahedra that share corners with six OLi3Mn2Fe octahedra and edges with twelve OLi3MnFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.08 Å) and one longer (2.31 Å) O–Li bond lengths. In the second O2- site, O2- is bonded to three Li1+, one Mn3+, and two equivalent Fe3+ atoms to form OLi3MnFe2 octahedra that share corners with six equivalent OLi3MnFe2 octahedra and edges with twelve OLi3Mn2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn3+, and one Fe3+ atom to form OLi3Mn2Fe octahedra that share corners with six OLi3Mn2Fe octahedra and edges with twelve OLi3MnFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn3+, and two equivalent Fe3+ atoms to form OLi3MnFe2 octahedra that share corners with six OLi3MnFe2 octahedra and edges with twelve OLi3Mn2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Li bond length is 2.32 Å. The O–Mn bond length is 2.01 Å.},
doi = {10.17188/1302784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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