Materials Data on KMoO3 by Materials Project

Abstract

KMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All K–O bond lengths are 2.83 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.00 Å. O2- is bonded to four equivalent K1+ and two equivalent Mo5+ atoms to form a mixture of distorted face, edge, and corner-sharing OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.