Materials Data on KZn4SbO7 by Materials Project

Abstract

KZn4SbO7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, edges with twelve ZnO4 tetrahedra, and faces with four equivalent SbO6 octahedra. There are three shorter (3.09 Å) and nine longer (3.12 Å) K–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.97 Å) and three longer (2.02 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with six ZnO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is one shorter (1.94 Å) and three longer (1.98 Å) Zn–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with twelve ZnO4 tetrahedra and faces with four equivalent KO12 cuboctahedra. All Sb–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+, two Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two equivalent Zn2+, and one Sb5+ atom.