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Title: Materials Data on Li3Fe3CuO8 by Materials Project

Abstract

Li3Fe3CuO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are four shorter (2.14 Å) and two longer (2.24 Å) Li–O bond lengths. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range frommore » 4–10°. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share edges with six LiO6 octahedra and edges with six FeO6 octahedra. There is four shorter (1.92 Å) and two longer (2.04 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve OLi2Fe2Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to two equivalent Li, two equivalent Fe, and one Cu atom to form OLi2Fe2Cu square pyramids that share corners with nine OLi2Fe2Cu square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi2Fe2Cu square pyramids. In the third O site, O is bonded to two Li, two Fe, and one Cu atom to form OLi2Fe2Cu square pyramids that share corners with nine OLi2Fe2Cu square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2Fe2Cu square pyramids.« less

Publication Date:
Other Number(s):
mp-771398
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; Li3Fe3CuO8; Cu-Fe-Li-O
OSTI Identifier:
1300502
DOI:
https://doi.org/10.17188/1300502

Citation Formats

The Materials Project. Materials Data on Li3Fe3CuO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300502.
The Materials Project. Materials Data on Li3Fe3CuO8 by Materials Project. United States. doi:https://doi.org/10.17188/1300502
The Materials Project. 2020. "Materials Data on Li3Fe3CuO8 by Materials Project". United States. doi:https://doi.org/10.17188/1300502. https://www.osti.gov/servlets/purl/1300502. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1300502,
title = {Materials Data on Li3Fe3CuO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Fe3CuO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are four shorter (2.14 Å) and two longer (2.24 Å) Li–O bond lengths. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share edges with six LiO6 octahedra and edges with six FeO6 octahedra. There is four shorter (1.92 Å) and two longer (2.04 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve OLi2Fe2Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to two equivalent Li, two equivalent Fe, and one Cu atom to form OLi2Fe2Cu square pyramids that share corners with nine OLi2Fe2Cu square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi2Fe2Cu square pyramids. In the third O site, O is bonded to two Li, two Fe, and one Cu atom to form OLi2Fe2Cu square pyramids that share corners with nine OLi2Fe2Cu square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2Fe2Cu square pyramids.},
doi = {10.17188/1300502},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}