Materials Data on Zn2Mo3O8 by Materials Project

Abstract

Zn2Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 six equivalent ZnO4 tetrahedra and edges with four equivalent MoO6 octahedra. There are four shorter (2.05 Å) and two longer (2.16 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.04–2.17 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.01 Å) and one longer (2.02 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mo4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Mo4+ and one Zn2+ atom.