Materials Data on Mn2CuNiSb2 by Materials Project

Abstract

Mn2NiCuSb2 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 in a 10-coordinate geometry to three equivalent Cu1+ and six Sb3- atoms. All Mn–Cu bond lengths are 2.62 Å. There are three shorter (3.00 Å) and three longer (3.07 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one Cu1+ and six Sb3- atoms. The Mn–Cu bond length is 2.66 Å. There are three shorter (2.94 Å) and three longer (3.00 Å) Mn–Sb bond lengths. Ni1+ is bonded to four Sb3- atoms to form distorted corner-sharing NiSb4 tetrahedra. There are one shorter (2.56 Å) and three longer (2.58 Å) Ni–Sb bond lengths. Cu1+ is bonded in a distorted body-centered cubic geometry to four Mn2+ and four Sb3- atoms. There are three shorter (2.62 Å) and one longer (2.65 Å) Cu–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+, three equivalent Ni1+, and one Cu1+ atom. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Mn2+, one Ni1+, and three equivalent Cu1+ atoms.