Materials Data on Mo2HO6 by Materials Project

Abstract

Mo2HO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mo2HO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of Mo–O bond distances ranging from 1.90–2.34 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.50+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom.