Materials Data on Si2Mo3 by Materials Project
Mo3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mo–Si bond lengths are 2.58 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing MoSi6 pentagonal pyramids. There are two shorter (2.53 Å) and four longer (2.57 Å) Mo–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to eight Mo+2.67+ and one Si4- atom. The Si–Si bond length is 2.52 Å.
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