Materials Data on MoHO3 by Materials Project
MoO2OH crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mo5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–28°. There are a spread of Mo–O bond distances ranging from 1.77–2.20 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and two equivalent H1+ atoms.