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Title: Materials Data on Li2Fe3NiO8 by Materials Project

Abstract

Li2Fe3NiO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There is three shorter (1.95 Å) and one longer (2.04 Å) Li–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent FeO6 octahedra. There is four shorter (1.90 Å) and two longer (1.96 Å) Fe–O bond length. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Ni–O bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Li and three equivalent Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with twelve OLiFe3 trigonal pyramids and edges with three equivalent OLiFe2Ni trigonal pyramids. In the second O site, O is bonded to one Li, twomore » equivalent Fe, and one Ni atom to form a mixture of distorted edge and corner-sharing OLiFe2Ni trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775286
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; Li2Fe3NiO8; Fe-Li-Ni-O
OSTI Identifier:
1303036
DOI:
10.17188/1303036

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2Fe3NiO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303036.
Persson, Kristin, & Project, Materials. Materials Data on Li2Fe3NiO8 by Materials Project. United States. doi:10.17188/1303036.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2Fe3NiO8 by Materials Project". United States. doi:10.17188/1303036. https://www.osti.gov/servlets/purl/1303036. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1303036,
title = {Materials Data on Li2Fe3NiO8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2Fe3NiO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There is three shorter (1.95 Å) and one longer (2.04 Å) Li–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent FeO6 octahedra. There is four shorter (1.90 Å) and two longer (1.96 Å) Fe–O bond length. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Ni–O bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Li and three equivalent Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with twelve OLiFe3 trigonal pyramids and edges with three equivalent OLiFe2Ni trigonal pyramids. In the second O site, O is bonded to one Li, two equivalent Fe, and one Ni atom to form a mixture of distorted edge and corner-sharing OLiFe2Ni trigonal pyramids.},
doi = {10.17188/1303036},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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