Materials Data on Zn4(MoO4)3 by Materials Project

Abstract

Zn4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–63°. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with five ZnO6 octahedra and corners with three equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Mo–O bond distances ranging from 1.84–1.92 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with two equivalent ZnO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 2.14–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one ZnO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 2.01–2.32 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Zn2+ atoms.