Materials Data on CsCdCl3 by Materials Project

Abstract

CsCdCl3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent CdCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with seven CdCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.78–3.94 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight CdCl6 octahedra. There are six shorter (3.79 Å) and six longer (3.83 Å) Cs–Cl bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent CdCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.66 Å) and three longer (2.69 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to six equivalent Cl1- atoms to form CdCl6 octahedra that share corners with six equivalent CdCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Cd–Cl bond lengths are 2.66 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Cd2+ atoms.