Materials Data on V(FeSe2)2 by Materials Project

Abstract

V(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of V–Se bond distances ranging from 2.42–2.77 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.41–2.88 Å. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.33–2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one V2+ and three Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two Fe3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one V2+ and three Fe3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two Fe3+ atoms.