Materials Data on Mo2H2O7 by Materials Project

Abstract

Mo2H2O7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mo2H2O7 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 1.78–2.32 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom.