Materials Data on NaZn2(MoO5)2 by Materials Project

NaZn2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent ZnO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are four shorter (2.50 Å) and two longer (2.58 Å) Na–O bond lengths. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Zn–O bond distances ranging from 2.06–2.14 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the second O site, O is bonded in a trigonal planar geometry to one Na, one Mo, and one Zn atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mo and two equivalent Zn atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Zn atoms.