Materials Data on Rb3Zn3(MoO4)4 by Materials Project

Abstract

Rb3Zn3(MoO4)4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight equivalent RbO12 cuboctahedra, edges with four equivalent MoO4 tetrahedra, and edges with four equivalent ZnO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.11–3.41 Å. Mo+5.75+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent RbO12 cuboctahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent RbO12 cuboctahedra. There is one shorter (1.76 Å) and three longer (1.84 Å) Mo–O bond length. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four equivalent RbO12 cuboctahedra. All Zn–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Mo+5.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Mo+5.75+, and one Zn2+ atom.