Materials Data on Cs2Pd(IBr2)2 by Materials Project

Abstract

Cs2Pd(IBr2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four equivalent I1- and eight equivalent Br1- atoms. All Cs–I bond lengths are 4.43 Å. All Cs–Br bond lengths are 3.88 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.13 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Br1- atoms. The I–I bond length is 2.88 Å. There are four shorter (3.94 Å) and four longer (3.99 Å) I–Br bond lengths. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.