Materials Data on KZr6BI14 by Materials Project

Abstract

KZr6BI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded to twelve I1- atoms to form distorted KI12 cuboctahedra that share corners with eight equivalent ZrBI5 octahedra and edges with four equivalent ZrBI5 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of K–I bond distances ranging from 3.89–4.29 Å. There are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded in a 5-coordinate geometry to one B3- and five I1- atoms. The Zr–B bond length is 2.34 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.59 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five I1- atoms to form distorted ZrBI5 octahedra that share corners with two equivalent KI12 cuboctahedra, corners with two equivalent ZrBI5 octahedra, an edgeedge with one KI12 cuboctahedra, and edges with two equivalent ZrBI5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.42 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.23 Å. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.67+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Zr+2.67+ atoms. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.67+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one K1+ and three Zr+2.67+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.67+ atoms.