Materials Data on KTiO3 by Materials Project

Abstract

KTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent TiO6 octahedra, faces with eight KO12 cuboctahedra, and faces with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are six shorter (2.90 Å) and six longer (3.11 Å) K–O bond lengths. In the second K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are six shorter (2.91 Å) and six longer (2.94 Å) K–O bond lengths. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three equivalent KO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven KO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.90 Å) and three longer (2.05 Å) Ti–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four K and two equivalent Ti atoms. In the second O site, O is bonded in a distorted L-shaped geometry to four K and two equivalent Ti atoms.