Materials Data on Mn4Sb3As by Materials Project

Abstract

Mn4Sb3As is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to three equivalent Sb+1.67- and three equivalent As3- atoms to form a mixture of distorted edge, corner, and face-sharing MnSb3As3 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. All Mn–Sb bond lengths are 2.73 Å. All Mn–As bond lengths are 2.64 Å. In the second Mn2+ site, Mn2+ is bonded to six Sb+1.67- atoms to form MnSb6 octahedra that share corners with twelve MnSb3As3 octahedra, edges with six equivalent MnSb6 octahedra, and faces with two MnSb3As3 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.70 Å) and three longer (2.71 Å) Mn–Sb bond lengths. There are two inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to six Mn2+ atoms. As3- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.