Materials Data on Mo3H by Materials Project
Mo3H crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to eight Mo atoms. There are four shorter (2.51 Å) and four longer (2.82 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to eight equivalent Mo and four equivalent H atoms to form a mixture of distorted corner, edge, and face-sharing MoMo8H4 cuboctahedra. All Mo–H bond lengths are 2.51 Å. H is bonded in a square co-planar geometry to four equivalent Mo atoms.
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