Materials Data on CsZr6BI14 by Materials Project
CsZr6BI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with eight equivalent ZrBI5 octahedra, edges with four equivalent ZrBI5 octahedra, and edges with four equivalent ZrBI4 square pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Cs–I bond distances ranging from 3.95–4.43 Å. There are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and four I1- atoms to form distorted ZrBI4 square pyramids that share a cornercorner with one ZrBI4 square pyramid, edges with two equivalent CsI12 cuboctahedra, and edges with four equivalent ZrBI5 octahedra. The Zr–B bond length is 2.34 Å. All Zr–I bond lengths are 2.89 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 CsI12 cuboctahedra, corners with two equivalent ZrBI5 octahedra, an edgeedge with one CsI12 cuboctahedra, edges with two equivalent ZrBI5 octahedra, and edges with two equivalent ZrBI4 square pyramids. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–B bond length is 2.42 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.25 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 3-coordinate geometry to one Cs1+ and two Zr+2.67+ atoms. In the second I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.67+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.67+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms.