Materials Data on Ca2Zn2CuP3 by Materials Project
Ca2CuZn2P3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.94 Å) and three longer (3.05 Å) Ca–P bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.34 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.44 Å) and one longer (2.54 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form distorted edge-sharing PCa3Zn4 pentagonal bipyramids. In the second P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Cu1+ atoms.