Materials Data on KThTi2O6 by Materials Project

Abstract

KThTi2O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent ThO12 cuboctahedra, faces with two equivalent ThO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.99 Å) K–O bond lengths. Th4+ is bonded to twelve O2- atoms to form ThO12 cuboctahedra that share corners with four equivalent ThO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent ThO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.60 Å) and four longer (2.80 Å) Th–O bond lengths. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Th4+ and two equivalent Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Ti+3.50+ atoms. In the third O2- site, O2- is bonded to four equivalent K1+ and two equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OK4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°.