Materials Data on Mn2ZnAs2 by Materials Project

Abstract

ZnMn2As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with six equivalent ZnAs6 octahedra, corners with six equivalent MnAs4 tetrahedra, edges with three equivalent ZnAs6 octahedra, and edges with three equivalent MnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–56°. There are one shorter (2.43 Å) and three longer (2.44 Å) Mn–As bond lengths. Zn2+ is bonded to six equivalent As3- atoms to form ZnAs6 octahedra that share corners with twelve equivalent MnAs4 tetrahedra, edges with six equivalent ZnAs6 octahedra, and edges with six equivalent MnAs4 tetrahedra. All Zn–As bond lengths are 2.77 Å. As3- is bonded to four equivalent Mn2+ and three equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing AsMn4Zn3 pentagonal bipyramids.