Materials Data on NaZnMoO5 by Materials Project

Abstract

NaMoZnO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.30 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one Zn atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one Zn atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Zn atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Mo, and two equivalent Zn atoms.