Materials Data on Li2ZnCdP2 by Materials Project

Abstract

Li2CdZnP2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a body-centered cubic geometry to three equivalent Cd2+, one Zn2+, and four P3- atoms. All Li–Cd bond lengths are 2.54 Å. The Li–Zn bond length is 2.47 Å. There are three shorter (2.51 Å) and one longer (2.66 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to one Cd2+, three equivalent Zn2+, and four P3- atoms. The Li–Cd bond length is 2.55 Å. All Li–Zn bond lengths are 2.49 Å. There are one shorter (2.41 Å) and three longer (2.50 Å) Li–P bond lengths. Cd2+ is bonded to four Li1+ and six P3- atoms to form distorted CdLi4P6 tetrahedra that share corners with four equivalent PLi4Zn3Cd3 tetrahedra, edges with six PLi4Zn3Cd3 tetrahedra, and faces with six equivalent CdLi4P6 tetrahedra. There are three shorter (2.94 Å) and three longer (2.95 Å) Cd–P bond lengths. Zn2+ is bonded in a 10-coordinate geometry to four Li1+ and six P3- atoms. There are three shorter (2.85 Å) and three longer (2.87 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Li1+, three equivalent Cd2+, and three equivalent Zn2+ atoms to form distorted PLi4Zn3Cd3 tetrahedra that share corners with six equivalent PLi4Zn3Cd3 tetrahedra, edges with three equivalent CdLi4P6 tetrahedra, and faces with twelve PLi4Zn3Cd3 tetrahedra. In the second P3- site, P3- is bonded to four Li1+, three equivalent Cd2+, and three equivalent Zn2+ atoms to form distorted PLi4Zn3Cd3 tetrahedra that share corners with four equivalent CdLi4P6 tetrahedra, corners with six equivalent PLi4Zn3Cd3 tetrahedra, edges with three equivalent CdLi4P6 tetrahedra, and faces with twelve PLi4Zn3Cd3 tetrahedra.