Materials Data on MnCoSb by Materials Project

Abstract

CoMnSb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to four equivalent Co1+ and six Sb3- atoms. All Mn–Co bond lengths are 2.53 Å. There are two shorter (2.89 Å) and four longer (2.90 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a body-centered cubic geometry to eight equivalent Co1+ atoms. All Mn–Co bond lengths are 2.42 Å. In the third Mn2+ site, Mn2+ is bonded in an octahedral geometry to six equivalent Sb3- atoms. All Mn–Sb bond lengths are 2.68 Å. Co1+ is bonded in a 8-coordinate geometry to four Mn2+ and four Sb3- atoms. There are one shorter (2.59 Å) and three longer (2.61 Å) Co–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a distorted q6 geometry to six equivalent Mn2+ and four equivalent Co1+ atoms. In the second Sb3- site, Sb3- is bonded in a 1-coordinate geometry to five Mn2+ and four equivalent Co1+ atoms.