Materials Data on Na4FeO3 by Materials Project
Na4FeO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.23 Å) and two longer (2.31 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.66 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.44 Å. Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Fe2+ atom to form corner-sharing ONa5Fe octahedra. The corner-sharing octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom.