Materials Data on KTiO2F by Materials Project

Abstract

KTiO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with twelve equivalent KO8F4 cuboctahedra, faces with six equivalent KO8F4 cuboctahedra, and faces with eight equivalent TiO4F2 octahedra. All K–O bond lengths are 2.85 Å. All K–F bond lengths are 2.74 Å. Ti4+ is bonded to four equivalent O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with six equivalent TiO4F2 octahedra and faces with eight equivalent KO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. Both Ti–F bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ti4+ atoms. F1- is bonded to four equivalent K1+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing FK4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°.