Materials Data on K3Ti4Ge3O20 by Materials Project

Abstract

K3Ti4Ge3O20 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 3.11–3.36 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.96 Å) and four longer (2.98 Å) K–O bond lengths. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three GeO4 tetrahedra and edges with three equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Ge–O bond lengths are 1.76 Å. In the second Ge site, Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–O bond lengths are 1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Ti, and one Ge atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ti, and one Ge atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two K atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Ti, and one Ge atom.