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Title: Materials Data on FeCo9O20 by Materials Project

Abstract

Fe(Co2O5)2(Lix0CoO2)5 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(Co2O5)2 sheet oriented in the (0, 0, 1) direction and one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. In the Fe(Co2O5)2 sheet, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the second O site, O is bonded inmore » a distorted T-shaped geometry to one Fe and two Co atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the Lix0CoO2 sheet, there are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the second Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the third Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms.« less

Publication Date:
Other Number(s):
mp-771048
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; FeCo9O20; Co-Fe-O
OSTI Identifier:
1300254
DOI:
10.17188/1300254

Citation Formats

The Materials Project. Materials Data on FeCo9O20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300254.
The Materials Project. Materials Data on FeCo9O20 by Materials Project. United States. doi:10.17188/1300254.
The Materials Project. 2020. "Materials Data on FeCo9O20 by Materials Project". United States. doi:10.17188/1300254. https://www.osti.gov/servlets/purl/1300254. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1300254,
title = {Materials Data on FeCo9O20 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe(Co2O5)2(Lix0CoO2)5 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(Co2O5)2 sheet oriented in the (0, 0, 1) direction and one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. In the Fe(Co2O5)2 sheet, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the Lix0CoO2 sheet, there are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the second Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the third Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms.},
doi = {10.17188/1300254},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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