DOI: 10.17188/1681227
title: Materials Data on Na4(Fe2O3)5 by Materials Project

description: Na4(Fe2O3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six FeO6 octahedra, edges with five NaO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six FeO6 octahedra, edges with four NaO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. There are five inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two NaO6 octahedra, corners with three FeO6 octahedra, edges with three NaO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three NaO6 octahedra, corners with three FeO6 octahedra, edges with two NaO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Fe–O bond distances ranging from 1.95–2.30 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three NaO6 octahedra, corners with three FeO6 octahedra, edges with two NaO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.26 Å. In the fourth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two NaO6 octahedra, corners with three FeO6 octahedra, edges with three NaO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 1.95–2.26 Å. In the fifth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three FeO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Fe–O bond distances ranging from 2.08–2.37 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three Fe+2.60+ atoms to form distorted ONa2Fe3 square pyramids that share corners with five ONa3Fe3 octahedra, corners with four ONa2Fe3 square pyramids, edges with five ONa3Fe3 octahedra, and edges with three ONa2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°. In the second O2- site, O2- is bonded to two Na1+ and three Fe+2.60+ atoms to form distorted ONa2Fe3 square pyramids that share corners with four ONa3Fe3 octahedra, corners with five ONa2Fe3 square pyramids, edges with seven ONa3Fe3 octahedra, and an edgeedge with one ONa2Fe3 square pyramid. The corner-sharing octahedra tilt angles range from 8–13°. In the third O2- site, O2- is bonded to three Na1+ and three Fe+2.60+ atoms to form distorted ONa3Fe3 octahedra that share corners with four ONa3Fe3 octahedra, corners with two ONa2Fe3 square pyramids, edges with seven ONa3Fe3 octahedra, and edges with five ONa2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the fourth O2- site, O2- is bonded to two Na1+ and three Fe+2.60+ atoms to form ONa2Fe3 square pyramids that share corners with four ONa3Fe3 octahedra, corners with five ONa2Fe3 square pyramids, edges with seven ONa3Fe3 octahedra, and an edgeedge with one ONa2Fe3 square pyramid. The corner-sharing octahedra tilt angles range from 5–9°. In the fifth O2- site, O2- is bonded to three Na1+ and three Fe+2.60+ atoms to form distorted ONa3Fe3 octahedra that share corners with four ONa3Fe3 octahedra, corners with two ONa2Fe3 square pyramids, edges with seven ONa3Fe3 octahedra, and edges with five ONa2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the sixth O2- site, O2- is bonded to six Fe+2.60+ atoms to form OFe6 octahedra that share corners with three ONa3Fe3 octahedra, corners with three ONa2Fe3 square pyramids, edges with eight ONa3Fe3 octahedra, and edges with four ONa2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 7–10°. In the seventh O2- site, O2- is bonded to six Fe+2.60+ atoms to form OFe6 octahedra that share corners with two equivalent ONa3Fe3 octahedra, corners with four ONa2Fe3 square pyramids, edges with eight ONa3Fe3 octahedra, and edges with four ONa2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the eighth O2- site, O2- is bonded to six Fe+2.60+ atoms to form OFe6 octahedra that share corners with two ONa3Fe3 octahedra, corners with four ONa2Fe3 square pyramids, edges with nine ONa3Fe3 octahedra, and edges with three ONa2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 7–10°.