U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1224716
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Co-Fe-Se; Fe2CoSe4; crystal structure
- OSTI Identifier:
- 1719610
- DOI:
- https://doi.org/10.17188/1719610
Citation Formats
Materials Data on Fe2CoSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719610.
Materials Data on Fe2CoSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1719610
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 04:00:00 UTC 2020
@article{osti_1719610,
title = {Materials Data on Fe2CoSe4 by 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}
}