Materials Data on Na2FeO4 by Materials Project

Abstract

Na2FeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.38 Å) and four longer (2.44 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.49 Å) Na–O bond lengths. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There is two shorter (1.65 Å) and two longer (1.67 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one Fe atom. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one Fe atom.