Materials Data on Bi2Pd3S2 by Materials Project

Abstract

Pd3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.38 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are a spread of Pd–Bi bond distances ranging from 2.77–3.15 Å. Both Pd–S bond lengths are 2.36 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.85 Å) and two longer (3.04 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.37 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. S is bonded in a distorted T-shaped geometry to three Pd atoms.