Materials Data on NaFeBO3 by Materials Project

Abstract

NaFeBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with six equivalent NaO8 hexagonal bipyramids, corners with two equivalent FeO6 octahedra, edges with four equivalent NaO8 hexagonal bipyramids, edges with four equivalent FeO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Na–O bond distances ranging from 2.57–2.70 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent NaO8 hexagonal bipyramids, faces with two equivalent NaO8 hexagonal bipyramids, and faces with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, two equivalent Fe2+, and one B3+ atom.