Materials Data on K(Zr3I7)2 by Materials Project

Abstract

K(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded in an octahedral geometry to six Zr+2.17+ atoms. There are two shorter (2.82 Å) and four longer (2.88 Å) K–Zr bond lengths. There are two inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to one K1+ and five I1- atoms to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Zr–I bond distances ranging from 2.91–3.05 Å. In the second Zr+2.17+ site, Zr+2.17+ is bonded to one K1+ and five I1- atoms to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Zr–I bond distances ranging from 2.93–3.13 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Zr+2.17+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms.