Materials Data on K2PdBr3Cl by Materials Project

Abstract

K2PdBr3Cl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to six Br1- and two equivalent Cl1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.47 Å. Both K–Cl bond lengths are 3.39 Å. Pd2+ is bonded in a square co-planar geometry to three Br1- and one Cl1- atom. There are one shorter (2.46 Å) and two longer (2.47 Å) Pd–Br bond lengths. The Pd–Cl bond length is 2.35 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share corners with five equivalent ClK4Pd square pyramids, corners with eight equivalent BrK4Pd square pyramids, edges with two equivalent ClK4Pd square pyramids, edges with four BrK4Pd square pyramids, and faces with two equivalent BrK4Pd square pyramids. In the second Br1- site, Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share corners with four equivalent ClK4Pd square pyramids, corners with nine BrK4Pd square pyramids, an edgeedge with one ClK4Pd square pyramid, edges with five BrK4Pd square pyramids, a faceface with one BrK4Pd square pyramid, and a faceface with one ClK4Pd square pyramid. Cl1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with thirteen BrK4Pd square pyramids, edges with two equivalent ClK4Pd square pyramids, edges with four BrK4Pd square pyramids, and faces with two equivalent BrK4Pd square pyramids.