Materials Data on Si3Mo5 by Materials Project

Mo5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to four equivalent Si4- atoms to form MoSi4 tetrahedra that share corners with sixteen equivalent MoSi6 pentagonal pyramids, edges with eight equivalent MoSi6 pentagonal pyramids, and edges with two equivalent MoSi4 tetrahedra. All Mo–Si bond lengths are 2.60 Å. In the second Mo+2.40+ site, Mo+2.40+ 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 MoSi4 tetrahedra, edges with three equivalent MoSi6 pentagonal pyramids, edges with two equivalent MoSi4 tetrahedra, and faces with seven equivalent MoSi6 pentagonal pyramids. There are a spread of Mo–Si bond distances ranging from 2.54–2.82 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Mo+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Mo+2.40+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.47 Å.