Materials Data on Ca3Ti(FeO4)2 by Materials Project
Ca3TiFe2O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.99 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five equivalent TiO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ti4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ti4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Fe3+ atom.