Materials Data on Si4MoW by Materials Project

Abstract

MoSi2(WSi2) crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. W2+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are eight shorter (2.63 Å) and two longer (2.64 Å) W–Si bond lengths. Mo6+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are eight shorter (2.62 Å) and two longer (2.63 Å) Mo–Si bond lengths. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one W2+, four equivalent Mo6+, and five Si2- atoms. There are one shorter (2.59 Å) and four longer (2.64 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent W2+, one Mo6+, and five Si2- atoms. The Si–Si bond length is 2.61 Å.