Materials Data on KZr6CI14 by Materials Project

Abstract

KZr6CI14 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two KZr6CI14 sheets oriented in the (1, 0, 0) direction. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are two shorter (3.84 Å) and six longer (4.05 Å) K–I bond lengths. There are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.26 Å. All Zr–I bond lengths are 2.89 Å. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one C4- and five I1- atoms to form a mixture of distorted corner and edge-sharing ZrCI5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–C bond length is 2.36 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.28 Å. C4- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.83+ atoms.