Materials Data on Ca4Ti3FeO12 by Materials Project

Abstract

Ca4Ti3FeO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.49 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. All Ti–O bond lengths are 1.97 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. All Ti–O bond lengths are 1.96 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There is two shorter (1.97 Å) and four longer (1.98 Å) Fe–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca and two Ti atoms. In the second O site, O is bonded in a 5-coordinate geometry to one Ca and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Ca, one Ti, and one Fe atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ca and two Ti atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to one Ca, one Ti, and one Fe atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Ti, and one Fe atom.