Materials Data on Cs2Bi2Pd by Materials Project

Abstract

Cs2PdBi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are two shorter (3.98 Å) and four longer (4.39 Å) Cs–Bi bond lengths. In the second Cs site, Cs is bonded in a 8-coordinate geometry to two equivalent Pd and six equivalent Bi atoms. Both Cs–Pd bond lengths are 3.46 Å. There are two shorter (4.01 Å) and four longer (4.14 Å) Cs–Bi bond lengths. Pd is bonded to two equivalent Cs and four equivalent Bi atoms to form distorted face-sharing PdCs2Bi4 octahedra. All Pd–Bi bond lengths are 2.79 Å. Bi is bonded in a 4-coordinate geometry to six Cs, two equivalent Pd, and one Bi atom. The Bi–Bi bond length is 2.99 Å.