Materials Data on K3Zn4As3O17 by Materials Project

Abstract

K3Zn4As3O17 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.34 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.02 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three AsO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZnO4 tetrahedra. All As–O bond lengths are 1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three K atoms. In the third O site, O is bonded in a tetrahedral geometry to four Zn atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the sixth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the seventh O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the ninth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom.