Materials Data on NaTiFeO4 by Materials Project

Abstract

NaFeTiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.69 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three equivalent Fe3+ atoms to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one ONa2Ti2Fe trigonal bipyramid, corners with two equivalent OTiFe3 trigonal pyramids, edges with two equivalent ONa2Ti2Fe trigonal bipyramids, and edges with two equivalent OTiFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Ti4+, and one Fe3+ atom to form distorted ONa2Ti2Fe trigonal bipyramids that share a cornercorner with one OTiFe3 trigonal pyramid, edges with two equivalent ONa2Ti2Fe trigonal bipyramids, and edges with two equivalent OTiFe3 trigonal pyramids.