Materials Data on Na(Mo2O7)2 by Materials Project

Abstract

Na(MoO3)4O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na(MoO3)4 framework. In the Na(MoO3)4 framework, Na is bonded in a distorted square co-planar geometry to four O atoms. All Na–O bond lengths are 2.42 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five equivalent MoO5 trigonal bipyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.30 Å. In the second Mo site, Mo is bonded to five O atoms to form distorted corner-sharing MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–69°. There are a spread of Mo–O bond distances ranging from 1.72–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Mo atoms. In the second O site, O is bonded in a linear geometry to two Mo atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Mo atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom.