Materials Data on V(FeSe2)2 by Materials Project

Dataset · Sat Jul 14 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1697950· OSTI ID:1697950

V(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one V(FeSe2)2 ribbon oriented in the (1, 0, 0) direction. V2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of V–Se bond distances ranging from 2.29–2.36 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.26–2.43 Å. In the second Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.33–2.39 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one V2+ and one Fe3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Fe3+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to one V2+ and one Fe3+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one V2+ and two Fe3+ 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: 1697950
• Report Number(s): mp-1100951
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Se-V
V(FeSe2)2
crystal structure