Materials Data on Cu3(MoO5)2 by Materials Project

Abstract

Cu3(MoO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu+2.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+2.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms.