Materials Data on Mg2ZnP2 by Materials Project
Mg2ZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four P3- atoms to form MgP4 tetrahedra that share corners with six equivalent MgP6 octahedra, corners with six equivalent MgP4 tetrahedra, edges with three equivalent MgP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–55°. There are three shorter (2.49 Å) and one longer (2.58 Å) Mg–P bond lengths. In the second Mg2+ site, Mg2+ is bonded to six P3- atoms to form MgP6 octahedra that share corners with six equivalent MgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent MgP6 octahedra, edges with three equivalent MgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.77 Å) and three longer (2.83 Å) Mg–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent MgP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent MgP6 octahedra, and edges with three equivalent MgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are three shorter (2.46 Å) and one longer (2.67 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Mg2+ and one Zn2+ atom. In the second P3- site, P3- is bonded to four Mg2+ and three equivalent Zn2+ atoms to form distorted edge-sharing PMg4Zn3 pentagonal bipyramids.