Materials Data on Fe(CoSe2)2 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1355372· OSTI ID:1355372

Fe(CoSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent CoSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.45 Å) and four longer (2.50 Å) Fe–Se bond lengths. Co+2.50+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six 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 Co–Se bond distances ranging from 2.35–2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Co+2.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Co+2.50+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1355372
• Report Number(s): mp-1025235
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Fe-Se
Fe(CoSe2)2
crystal structure