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 in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.93 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fifth O site, O is bonded to three Na and one Mo atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom.