Materials Data on NaTi3FeO8 by Materials Project

Abstract

NaTi3FeO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.46 Å) and two longer (2.50 Å) Na–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ti–O bond distances ranging from 1.80–2.22 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Fe–O bond distances ranging from 1.93–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti4+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to two Ti4+ and two equivalent Fe3+ atoms to form distorted corner-sharing OTi2Fe2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.