Materials Data on MnCoSb by Materials Project

Abstract

CoMnSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 11-coordinate geometry to four Co1+ and six Sb3- atoms. There are one shorter (2.47 Å) and three longer (2.49 Å) Mn–Co bond lengths. There are three shorter (2.90 Å) and three longer (3.04 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Sb3- atoms to form distorted MnSb6 octahedra that share corners with three equivalent CoSb4 tetrahedra and edges with six equivalent MnSb6 octahedra. There are three shorter (2.81 Å) and three longer (2.89 Å) Mn–Sb bond lengths. There are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent Sb3- atoms. All Co–Sb bond lengths are 2.55 Å. In the second Co1+ site, Co1+ is bonded to four equivalent Sb3- atoms to form distorted CoSb4 tetrahedra that share corners with twelve equivalent MnSb6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Co–Sb bond lengths are 2.70 Å. In the third Co1+ site, Co1+ is bonded in a 8-coordinate geometry to two equivalent Mn2+ and four Sb3- atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Co–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Mn2+ and four Co1+ atoms. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Mn2+ and four Co1+ atoms.