Materials Data on Mn2CuSb2Pd by Materials Project

Abstract

Mn2PdCuSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Pd, three equivalent Cu, and six Sb atoms. The Mn–Pd bond length is 2.68 Å. All Mn–Cu bond lengths are 2.67 Å. All Mn–Sb bond lengths are 3.07 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Pd, one Cu, and six Sb atoms. All Mn–Pd bond lengths are 2.68 Å. The Mn–Cu bond length is 2.67 Å. There are three shorter (3.10 Å) and three longer (3.12 Å) Mn–Sb bond lengths. Pd is bonded in a body-centered cubic geometry to four Mn and four Sb atoms. There are three shorter (2.69 Å) and one longer (2.71 Å) Pd–Sb bond lengths. Cu is bonded in a body-centered cubic geometry to four Mn and four Sb atoms. There are one shorter (2.63 Å) and three longer (2.67 Å) Cu–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to six Mn, three equivalent Pd, and one Cu atom. In the second Sb site, Sb is bonded in a 10-coordinate geometry to six Mn, one Pd, and three equivalent Cu atoms.