Materials Data on Ba2Zr6BCl17 by Materials Project
Ba2Zr6BCl17 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.15 Å) and four longer (3.60 Å) Ba–Cl bond lengths. There are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.34 Å. There are four shorter (2.59 Å) and one longer (2.67 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.72 Å. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Zr+2.67+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Zr+2.67+ atoms.