Materials Data on Cd7(P2Cl3)2 by Materials Project

Abstract

Cd7P4Cl6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six equivalent Cl1- atoms to form edge-sharing CdCl6 octahedra. All Cd–Cl bond lengths are 2.69 Å. In the second Cd2+ site, Cd2+ is bonded to two P2- and four equivalent Cl1- atoms to form distorted CdP2Cl4 octahedra that share corners with eight equivalent CdP2Cl4 octahedra, corners with two PCd3P tetrahedra, and edges with six CdCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–87°. Both Cd–P bond lengths are 2.53 Å. There are a spread of Cd–Cl bond distances ranging from 2.80–3.34 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded to three equivalent Cd2+ and one P2- atom to form PCd3P tetrahedra that share corners with three equivalent CdP2Cl4 octahedra, corners with six equivalent ClCd5 square pyramids, corners with three equivalent PCd3P tetrahedra, and edges with three equivalent ClCd5 square pyramids. The corner-sharing octahedral tilt angles are 71°. The P–P bond length is 2.20 Å. In the second P2- site, P2- is bonded to three equivalent Cd2+ and one P2- atom to form PCd3P tetrahedra that share corners with three equivalent CdP2Cl4 octahedra, corners with six equivalent ClCd5 square pyramids, corners with three equivalent PCd3P tetrahedra, and edges with three equivalent ClCd5 square pyramids. The corner-sharing octahedral tilt angles are 73°. Cl1- is bonded to five Cd2+ atoms to form distorted ClCd5 square pyramids that share corners with nine equivalent ClCd5 square pyramids, corners with four PCd3P tetrahedra, edges with four equivalent ClCd5 square pyramids, and edges with two PCd3P tetrahedra.