Materials Data on MnVAs2 by Materials Project

Abstract

VMnAs2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. V4+ is bonded to six As3- atoms to form distorted VAs6 octahedra that share corners with four equivalent VAs6 octahedra, corners with eight equivalent MnAs6 octahedra, edges with two equivalent VAs6 octahedra, edges with four equivalent MnAs6 octahedra, and faces with two equivalent VAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–As bond distances ranging from 2.46–2.64 Å. Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight equivalent VAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four equivalent VAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mn–As bond distances ranging from 2.40–2.64 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent V4+ and two equivalent Mn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent V4+ and four equivalent Mn2+ atoms.