Materials Data on K2PdBrCl3 by Materials Project

Abstract

K2PdBrCl3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both K–Br bond lengths are 3.40 Å. There are a spread of K–Cl bond distances ranging from 3.30–3.36 Å. Pd2+ is bonded in a square co-planar geometry to one Br1- and three Cl1- atoms. The Pd–Br bond length is 2.45 Å. There are two shorter (2.33 Å) and one longer (2.35 Å) Pd–Cl bond lengths. Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share corners with thirteen ClK4Pd square pyramids, edges with two equivalent BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, and faces with two equivalent ClK4Pd square pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with five equivalent BrK4Pd square pyramids, corners with eight equivalent ClK4Pd square pyramids, edges with two equivalent BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, and faces with two equivalent ClK4Pd square pyramids. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with four equivalent BrK4Pd square pyramids, corners with nine ClK4Pd square pyramids, an edgeedge with one BrK4Pd square pyramid, edges with five ClK4Pd square pyramids, a faceface with one BrK4Pd square pyramid, and a faceface with one ClK4Pd square pyramid.