Materials Data on K2CeCl5 by Materials Project

Abstract

K2CeCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.47 Å. Ce3+ is bonded to seven Cl1- atoms to form distorted edge-sharing CeCl7 pentagonal bipyramids. There are a spread of Ce–Cl bond distances ranging from 2.80–2.89 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Ce3+ atom to form distorted ClK4Ce trigonal bipyramids that share corners with four equivalent ClK2Ce2 tetrahedra, corners with eight ClK4Ce trigonal bipyramids, edges with four equivalent ClK2Ce2 tetrahedra, an edgeedge with one ClK4Ce trigonal bipyramid, and a faceface with one ClK4Ce trigonal bipyramid. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ce3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Ce3+ atom to form distorted ClK4Ce trigonal bipyramids that share corners with eight equivalent ClK2Ce2 tetrahedra, corners with four equivalent ClK4Ce trigonal bipyramids, edges with two equivalent ClK2Ce2 tetrahedra, edges with three ClK4Ce trigonal bipyramids, and a faceface with one ClK4Ce trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Ce3+ atoms to form distorted ClK2Ce2 tetrahedra that share corners with six equivalent ClK2Ce2 tetrahedra, corners with six ClK4Ce trigonal bipyramids, an edgeedge with one ClK2Ce2 tetrahedra, and edges with three ClK4Ce trigonal bipyramids.