Materials Data on Cu3MoSO9 by Materials Project

Abstract

MoCu3SO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with three equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.29 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.56 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent MoO4 tetrahedra, corners with two equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cu–O bond distances ranging from 1.91–2.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–56°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom. In the sixth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms.