Materials Data on VSi3Mo4 by Materials Project

Abstract

Mo4VSi3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. V4+ is bonded to four equivalent Si4- atoms to form VSi4 tetrahedra that share corners with sixteen equivalent MoSi6 pentagonal pyramids, edges with eight equivalent MoSi6 pentagonal pyramids, and edges with two equivalent VSi4 tetrahedra. All V–Si bond lengths are 2.53 Å. Mo2+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with fifteen equivalent MoSi6 pentagonal pyramids, corners with four equivalent VSi4 tetrahedra, edges with three equivalent MoSi6 pentagonal pyramids, edges with two equivalent VSi4 tetrahedra, and faces with seven equivalent MoSi6 pentagonal pyramids. There are a spread of Mo–Si bond distances ranging from 2.57–2.77 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Mo2+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent V4+ and eight equivalent Mo2+ atoms.