Materials Data on Na2MoO6 by Materials Project

Abstract

Na2MoO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with three equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 90°. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with four equivalent MoO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with three equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Na and one Mo atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the second O site, O is bonded in an L-shaped geometry to two Na atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to two Na atoms.