Materials Data on K2Mo2O5 by Materials Project

Abstract

K2Mo2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.08 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mo–O bond distances ranging from 2.07–2.22 Å. In the second Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mo–O bond distances ranging from 1.91–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mo4+ atoms to form distorted OK4Mo2 octahedra that share corners with two equivalent OK4Mo2 octahedra, corners with four equivalent OK2Mo2 tetrahedra, edges with two equivalent OK4Mo2 octahedra, and faces with four equivalent OK4Mo2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Mo4+ atoms. In the third O2- site, O2- is bonded to two equivalent K1+ and two equivalent Mo4+ atoms to form distorted OK2Mo2 tetrahedra that share corners with eight equivalent OK4Mo2 octahedra and corners with two equivalent OK2Mo2 tetrahedra. The corner-sharing octahedra tilt angles range from 18–83°.