Materials Data on RbPdC4Br by Materials Project

RbPdC4Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a rectangular see-saw-like geometry to four equivalent Br1- atoms. All Rb–Br bond lengths are 3.72 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent C+0.50- and two equivalent Br1- atoms to form corner-sharing PdC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–C bond lengths are 2.00 Å. Both Pd–Br bond lengths are 2.77 Å. In the second Pd2+ site, Pd2+ is bonded to four equivalent C+0.50- and two Br1- atoms to form corner-sharing PdC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–C bond lengths are 2.01 Å. Both Pd–Br bond lengths are 2.62 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a linear geometry to one Pd2+ and one C+0.50- atom. The C–C bond length is 1.25 Å. In the second C+0.50- site, C+0.50- is bonded in a linear geometry to one Pd2+ and one C+0.50- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and two Pd2+ atoms to form a mixture of edge and corner-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two Pd2+ atoms to form a mixture of edge and corner-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Br–Rb bond lengths are 3.72 Å. The Br–Pd bond length is 2.77 Å.