Materials Data on VFeAs2 by Materials Project

Abstract

VFeAs2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. V3+ is bonded to six As3- atoms to form distorted VAs6 octahedra that share corners with four equivalent VAs6 octahedra, corners with eight equivalent FeAs6 octahedra, edges with two equivalent VAs6 octahedra, edges with four equivalent FeAs6 octahedra, and faces with two equivalent VAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of V–As bond distances ranging from 2.47–2.62 Å. Fe3+ is bonded to six As3- atoms to form distorted FeAs6 octahedra that share corners with four equivalent FeAs6 octahedra, corners with eight equivalent VAs6 octahedra, edges with two equivalent FeAs6 octahedra, edges with four equivalent VAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Fe–As bond distances ranging from 2.34–2.55 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent V3+ and two equivalent Fe3+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent V3+ and four equivalent Fe3+ atoms.