Materials Data on Cs4Zr6BBr17 by Materials Project
Cs4Zr6BBr17 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.41–4.17 Å. There are three inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Br1- atoms to form a mixture of edge and corner-sharing ZrBBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.36 Å. There are a spread of Zr–Br bond distances ranging from 2.69–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Br1- atoms to form a mixture of edge and corner-sharing ZrBBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.35 Å. There are a spread of Zr–Br bond distances ranging from 2.70–2.98 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Br1- atoms to form a mixture of edge and corner-sharing ZrBBr5 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. The Zr–B bond length is 2.34 Å. There are four shorter (2.71 Å) and one longer (3.01 Å) Zr–Br bond lengths. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Zr+2.67+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Zr+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Zr+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Zr+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a tetrahedral geometry to four equivalent Cs1+ atoms. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Zr+2.67+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Zr+2.67+ atoms.