Materials Data on Mn2CoNiSb2 by Materials Project

Abstract

Mn2CoNiSb2 is Fluorite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent NiSb4 tetrahedra, corners with twelve MnSb4 tetrahedra, edges with three equivalent CoSb4 tetrahedra, and edges with three equivalent NiSb4 tetrahedra. There are one shorter (2.59 Å) and three longer (2.61 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent CoSb4 tetrahedra, corners with twelve MnSb4 tetrahedra, edges with three equivalent CoSb4 tetrahedra, and edges with three equivalent NiSb4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.64 Å) Mn–Sb bond lengths. Co1+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with six equivalent CoSb4 tetrahedra, corners with six equivalent NiSb4 tetrahedra, and edges with six MnSb4 tetrahedra. All Co–Sb bond lengths are 2.61 Å. Ni1+ is bonded to four Sb3- atoms to form NiSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with six equivalent CoSb4 tetrahedra, corners with six equivalent NiSb4 tetrahedra, and edges with six MnSb4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Mn2+, one Co1+, and three equivalent Ni1+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Mn2+, three equivalent Co1+, and one Ni1+ atom.