Materials Data on K4TiO4 by Materials Project

Abstract

K4TiO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form KO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six KO4 tetrahedra, and edges with three KO4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.70 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six KO4 tetrahedra, and edges with three KO4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.80 Å) K–O bond lengths. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with sixteen KO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.87 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom.