Materials Data on Mo3(HO5)2 by Materials Project

Abstract

(MoO3)3H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one MoO3 framework. In the MoO3 framework, there are three 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 1.72–2.39 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.72–2.27 Å. In the third 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 1.72–2.34 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. 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 single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms.