Materials Data on MoO5 by Materials Project

Abstract

MoO5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mo–O bond distances ranging from 1.77–2.20 Å. In the second Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mo–O bond distances ranging from 1.79–2.17 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Mo atoms. In the second O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. The O–O bond length is 1.41 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. The O–O bond length is 1.41 Å. In the fifth O site, O is bonded in a linear geometry to two Mo atoms. In the sixth O site, O is bonded in a linear geometry to two Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two equivalent O atoms. In the eighth O site, O is bonded in a water-like geometry to two equivalent O atoms.