DOI: 10.17188/1294901
title: Materials Data on Na3FeO4 by Materials Project

description: Na3FeO4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent FeO6 octahedra, edges with three FeO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of Na–O bond distances ranging from 2.27–2.76 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with four FeO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.33 Å) and two longer (2.45 Å) Na–O bond lengths. In the fourth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Na–O bond distances ranging from 2.26–2.67 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to four equivalent O atoms. All Na–O bond lengths are 2.27 Å. In the sixth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three FeO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Na–O bond distances ranging from 2.38–2.45 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Fe–O bond distances ranging from 1.82–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three FeO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Fe–O bond distances ranging from 1.83–2.07 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Na and two Fe atoms. In the second O site, O is bonded to three Na and three Fe atoms to form a mixture of distorted corner and edge-sharing ONa3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded in a 5-coordinate geometry to four Na and one Fe atom. In the fourth O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom. In the fifth O site, O is bonded to five Na and one Fe atom to form distorted ONa5Fe octahedra that share corners with three equivalent ONa5Fe octahedra and edges with three ONa3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.