Materials Data on Zn(MoO2)4 by Materials Project

Abstract

Zn(MoO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.00–2.15 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.11–2.19 Å. In the third Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the fourth Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mo–O bond distances ranging from 1.98–2.19 Å. Zn2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.12 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+3.50+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded to three Mo+3.50+ and one Zn2+ atom to form distorted corner-sharing OZnMo3 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+3.50+ atoms.