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DOE OSTI2020

Materials Data on MoH by Materials Project

MoH is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded to six equivalent H atoms to form a mixture of edge, face, and corner-sharing MoH6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Mo–H bond lengths are 2.12 Å. H is bonded to six equivalent Mo atoms to form a mixture of distorted edge and corner-sharing HMo6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mo3H by Materials Project

(Mo)6H2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrogen molecules and one Mo framework. In the Mo framework, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to four equivalent Mo atoms. All Mo–Mo bond lengths are 2.63 Å. In the second Mo site, Mo is bonded in a body-centered cubic geometry to eight equivalent Mo atoms.

36 MATERIALS SCIENCE↗