Materials Data on CoMo4O15 by Materials Project

Abstract

Mo4CoO15 crystallizes in the triclinic P-1 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 MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mo–O bond distances ranging from 1.78–2.20 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.23 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There is two shorter (1.87 Å) and four longer (1.89 Å) Co–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Co atom. In the second O site, O is bonded in a linear geometry to one Mo and one Co atom. In the third O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three 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 linear geometry to one Mo and one Co atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom.