Materials Data on VMoAs2 by Materials Project

Abstract

VMoAs2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. V4+ is bonded to six As3- atoms to form distorted VAs6 pentagonal pyramids that share corners with four equivalent VAs6 pentagonal pyramids, corners with eight equivalent MoAs6 pentagonal pyramids, edges with two equivalent VAs6 pentagonal pyramids, edges with four equivalent MoAs6 pentagonal pyramids, and faces with two equivalent VAs6 pentagonal pyramids. There are a spread of V–As bond distances ranging from 2.45–2.64 Å. Mo2+ is bonded to six As3- atoms to form distorted MoAs6 pentagonal pyramids that share corners with four equivalent MoAs6 pentagonal pyramids, corners with eight equivalent VAs6 pentagonal pyramids, edges with two equivalent MoAs6 pentagonal pyramids, edges with four equivalent VAs6 pentagonal pyramids, and faces with two equivalent MoAs6 pentagonal pyramids. There are a spread of Mo–As bond distances ranging from 2.52–2.74 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent V4+ and two equivalent Mo2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent V4+ and four equivalent Mo2+ atoms.