Materials Data on MoO3 by Materials Project

Abstract

MoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mo–O bond distances ranging from 1.76–2.28 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mo–O bond distances ranging from 1.76–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms.