Materials Data on V2FeSe4 by Materials Project

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

DOI:https://doi.org/10.17188/1355287· OSTI ID:1355287

FeV2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+2.50+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent VSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of V–Se bond distances ranging from 2.44–2.72 Å. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are two shorter (2.46 Å) and four longer (2.55 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent V+2.50+ and two equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Fe3+ atom.

• 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: 1355287
• Report Number(s): mp-1025182
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Se-V
V2FeSe4
crystal structure