Materials Data on CuMoO4 by Materials Project

Abstract

CuMoO4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is four shorter (1.92 Å) and two longer (1.95 Å) Mo–O bond length. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.44 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mo6+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mo6+ and one Cu2+ atom.