Materials Data on NaFeO2 by Materials Project
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NaFeO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra, edges with six equivalent FeO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. All Na–O bond lengths are 2.37 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent NaO6 pentagonal pyramids, edges with six equivalent FeO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. All Fe–O bond lengths are 1.99 Å. O2- is bonded to three equivalent Na1+ and three equivalent Fe3+ atoms to form a mixture of edge, corner, and face-sharing ONa3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–42°.
