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Title: Materials Data on Fe2CoSe4 by Materials Project

Abstract

Fe2CoSe4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, corners with six equivalent CoSe6 octahedra, edges with two equivalent FeSe6 octahedra, a faceface with one FeSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.44 Å) and five longer (2.48 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent CoSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Se bond distances ranging from 2.37–2.49 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent CoSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There aremore » a spread of Co–Se bond distances ranging from 2.36–2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Fe3+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Co2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1224716
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Fe2CoSe4; Co-Fe-Se
OSTI Identifier:
1719610
DOI:
https://doi.org/10.17188/1719610

Citation Formats

The Materials Project. Materials Data on Fe2CoSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719610.
The Materials Project. Materials Data on Fe2CoSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1719610
The Materials Project. 2020. "Materials Data on Fe2CoSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1719610. https://www.osti.gov/servlets/purl/1719610. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1719610,
title = {Materials Data on Fe2CoSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2CoSe4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, corners with six equivalent CoSe6 octahedra, edges with two equivalent FeSe6 octahedra, a faceface with one FeSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.44 Å) and five longer (2.48 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent CoSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Se bond distances ranging from 2.37–2.49 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent CoSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Se bond distances ranging from 2.36–2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Fe3+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Co2+ atoms.},
doi = {10.17188/1719610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}