Materials Data on Pd(Se4Cl)2 by Materials Project

Abstract

Pd(Se4Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to two equivalent Se+0.25- and two equivalent Cl1- atoms. Both Pd–Se bond lengths are 2.45 Å. Both Pd–Cl bond lengths are 2.33 Å. There are four inequivalent Se+0.25- sites. In the first Se+0.25- site, Se+0.25- is bonded in a 1-coordinate geometry to one Pd4+, two Se+0.25-, and one Cl1- atom. There are one shorter (2.40 Å) and one longer (2.46 Å) Se–Se bond lengths. The Se–Cl bond length is 3.26 Å. In the second Se+0.25- site, Se+0.25- is bonded in a distorted rectangular see-saw-like geometry to two Se+0.25- and two equivalent Cl1- atoms. The Se–Se bond length is 2.38 Å. There are one shorter (3.18 Å) and one longer (3.39 Å) Se–Cl bond lengths. In the third Se+0.25- site, Se+0.25- is bonded in a distorted water-like geometry to two Se+0.25- atoms. The Se–Se bond length is 2.33 Å. In the fourth Se+0.25- site, Se+0.25- is bonded in a 4-coordinate geometry to two Se+0.25- and two equivalent Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.96 Å) Se–Cl bond lengths. Cl1- is bonded in a distorted single-bond geometry to one Pd4+ and five Se+0.25- atoms.