Materials Data on CaTi2Fe2(PO4)6 by Materials Project

Abstract

CaTi2Fe2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are three shorter (2.40 Å) and three longer (2.42 Å) Ca–O bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.09 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) Ti–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (1.99 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.06 Å) Fe–O bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Ti, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.