Materials Data on Na2MoO6 by Materials Project

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 in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.84 Å. Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one ONa2MoO tetrahedra. There are a spread of Mo–O bond distances ranging from 1.81–2.24 Å. There are six inequivalent O sites. In the first O site, O is bonded to two Na, one Mo, and one O atom to form distorted ONa2MoO tetrahedra that share a cornercorner with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 70°. The O–O bond length is 1.44 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two equivalent Na, one Mo, and one O atom.