Materials Data on Cd3PCl3 by Materials Project
Cd3PCl3 is Spinel-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to one P3- and three equivalent Cl1- atoms. The Cd–P bond length is 2.49 Å. All Cd–Cl bond lengths are 2.65 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent P3- and four equivalent Cl1- atoms to form CdP2Cl4 octahedra that share corners with four equivalent CdCl6 octahedra and edges with four equivalent CdP2Cl4 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Cd–P bond lengths are 2.48 Å. All Cd–Cl bond lengths are 3.16 Å. In the third Cd2+ site, Cd2+ is bonded to six equivalent Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cd–Cl bond lengths are 2.70 Å. P3- is bonded to four Cd2+ atoms to form corner-sharing PCd4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.