Materials Data on Na3FeO4 by Materials Project

Abstract

Na3FeO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.75 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.81 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. Fe is bonded in a tetrahedral geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.73–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Na and one Fe atom. In the second O site, O is bonded in a 4-coordinate geometry to five Na and one Fe atom. In the third O site, O is bonded in a 1-coordinate geometry to four Na and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to five Na and one Fe atom.