Materials Data on Zr(MoO4)2 by Materials Project

Abstract

ZrMo2O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZrMo2O8 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.14 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There is one shorter (1.72 Å) and three longer (1.83 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.