Materials Data on Na3TiFe3O8 by Materials Project

Abstract

Na3TiFe3O8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four NaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Na–O bond distances ranging from 2.38–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.40 Å) and four longer (2.46 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ti–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four NaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Fe–O bond distances ranging from 2.06–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are four shorter (2.04 Å) and two longer (2.09 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Fe3+ atoms to form ONa3Fe3 octahedra that share corners with two equivalent ONa3Fe3 octahedra, corners with four equivalent ONa2TiFe2 square pyramids, edges with two equivalent ONa3Fe3 octahedra, and edges with ten ONa2TiFe2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Na1+, one Ti4+, and two Fe3+ atoms to form ONa2TiFe2 square pyramids that share corners with nine ONa2TiFe2 square pyramids, edges with four equivalent ONa3Fe3 octahedra, and edges with four ONa2TiFe2 square pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Ti4+, and two equivalent Fe3+ atoms to form ONa2TiFe2 square pyramids that share corners with four equivalent ONa3Fe3 octahedra, corners with five ONa2TiFe2 square pyramids, edges with two equivalent ONa3Fe3 octahedra, and edges with six ONa2TiFe2 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°.