Materials Data on NaFe(MoO4)2 by Materials Project

Abstract

NaFe(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.77 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.03 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo6+ atom.