Materials Data on Mo3O8 by Materials Project

Abstract

Mo3O8 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (0, 0, 1) direction. Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo+5.33+ atoms.