Materials Data on K3Ti4Si3O20 by Materials Project

Abstract

K3Ti4Si3O20 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are four shorter (3.20 Å) and eight longer (3.24 Å) K–O bond lengths. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three equivalent SiO4 tetrahedra and edges with three equivalent TiO6 octahedra. There is three shorter (1.88 Å) and three longer (2.06 Å) Ti–O bond length. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Ti, and one Si atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a trigonal planar geometry to three equivalent K atoms.