Materials Data on MnNiTe2 by Materials Project

Abstract

MnNiTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Te2- atoms to form MnTe6 octahedra that share corners with twelve equivalent NiTe6 octahedra, edges with six equivalent MnTe6 octahedra, and faces with two equivalent NiTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mn–Te bond lengths are 2.79 Å. Ni2+ is bonded to six equivalent Te2- atoms to form NiTe6 octahedra that share corners with twelve equivalent MnTe6 octahedra, edges with six equivalent NiTe6 octahedra, and faces with two equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ni–Te bond lengths are 2.68 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Mn2+ and three equivalent Ni2+ atoms.