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Title: Materials Data on LiFeCuO4 by Materials Project

Abstract

LiFeCuO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (1.89 Å) and two longer (2.18 Å) Fe–O bond lengths. Cu is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (1.87 Å) and two longer (2.54 Å) Cu–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to one Li, one Fe, and two equivalent Cu atoms to form a mixture of distorted corner and edge-sharing OLiFeCu2 tetrahedra. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Cu atom.

Publication Date:
Other Number(s):
mp-775462
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; LiFeCuO4; Cu-Fe-Li-O
OSTI Identifier:
1303170
DOI:
10.17188/1303170

Citation Formats

The Materials Project. Materials Data on LiFeCuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303170.
The Materials Project. Materials Data on LiFeCuO4 by Materials Project. United States. doi:10.17188/1303170.
The Materials Project. 2020. "Materials Data on LiFeCuO4 by Materials Project". United States. doi:10.17188/1303170. https://www.osti.gov/servlets/purl/1303170. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1303170,
title = {Materials Data on LiFeCuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeCuO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (1.89 Å) and two longer (2.18 Å) Fe–O bond lengths. Cu is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (1.87 Å) and two longer (2.54 Å) Cu–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to one Li, one Fe, and two equivalent Cu atoms to form a mixture of distorted corner and edge-sharing OLiFeCu2 tetrahedra. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Cu atom.},
doi = {10.17188/1303170},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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