Mn4Ir3CoSb4 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to one Ir(3), three equivalent Co(1), three equivalent Sb(3), and three equivalent Sb(4) atoms. In the second Mn site, Mn(2) is bonded to three equivalent Ir(1), one Co(1), three equivalent Sb(1), and three equivalent Sb(4) atoms to form distorted face-sharing MnCoSb6Ir3 tetrahedra. In the third Mn site, Mn(3) is bonded in a 10-coordinate geometry to one Ir(1), three equivalent Ir(2), three equivalent Sb(1), and three equivalent Sb(2) atoms. In the fourth Mn site, Mn(4) is bonded to one Ir(2), three equivalent Ir(3), three equivalent Sb(2), and three equivalent Sb(3) atoms to form distorted face-sharing MnSb6Ir4 tetrahedra. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a body-centered cubic geometry to one Mn(3), three equivalent Mn(2), one Sb(4), and three equivalent Sb(1) atoms. In the second Ir site, Ir(2) is bonded in a body-centered cubic geometry to one Mn(4), three equivalent Mn(3), one Sb(1), and three equivalent Sb(2) atoms. In the third Ir site, Ir(3) is bonded in a body-centered cubic geometry to one Mn(1), three equivalent Mn(4), one Sb(2), and three equivalent Sb(3) atoms. Co(1) is bonded in a body-centered cubic geometry to one Mn(2), three equivalent Mn(1), one Sb(3), and three equivalent Sb(4) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to three equivalent Mn(2), three equivalent Mn(3), one Ir(2), and three equivalent Ir(1) atoms. In the second Sb site, Sb(2) is bonded in a 10-coordinate geometry to three equivalent Mn(3), three equivalent Mn(4), one Ir(3), and three equivalent Ir(2) atoms. In the third Sb site, Sb(3) is bonded in a 10-coordinate geometry to three equivalent Mn(1), three equivalent Mn(4), three equivalent Ir(3), and one Co(1) atom. In the fourth Sb site, Sb(4) is bonded in a 10-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), one Ir(1), and three equivalent Co(1) atoms.
Mn4Ir3CoSb4 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to one Ir(3), three equivalent Co(1), three equivalent Sb(3), and three equivalent Sb(4) atoms. The Mn(1)-Ir(3) bond length is 2.66 Å. All Mn(1)-Co(1) bond lengths are 2.62 Å. All Mn(1)-Sb(3) bond lengths are 2.97 Å. All Mn(1)-Sb(4) bond lengths are 2.88 Å. In the second Mn site, Mn(2) is bonded to three equivalent Ir(1), one Co(1), three equivalent Sb(1), and three equivalent Sb(4) atoms to form distorted face-sharing MnCoSb6Ir3 tetrahedra. All Mn(2)-Ir(1) bond lengths are 2.62 Å. The Mn(2)-Co(1) bond length is 2.38 Å. All Mn(2)-Sb(1) bond lengths are 3.06 Å. All Mn(2)-Sb(4) bond lengths are 3.03 Å. In the third Mn site, Mn(3) is bonded in a 10-coordinate geometry to one Ir(1), three equivalent Ir(2), three equivalent Sb(1), and three equivalent Sb(2) atoms. The Mn(3)-Ir(1) bond length is 2.67 Å. All Mn(3)-Ir(2) bond lengths are 2.63 Å. All Mn(3)-Sb(1) bond lengths are 3.02 Å. All Mn(3)-Sb(2) bond lengths are 3.07 Å. In the fourth Mn site, Mn(4) is bonded to one Ir(2), three equivalent Ir(3), three equivalent Sb(2), and three equivalent Sb(3) atoms to form distorted face-sharing MnSb6Ir4 tetrahedra. The Mn(4)-Ir(2) bond length is 2.66 Å. All Mn(4)-Ir(3) bond lengths are 2.62 Å. All Mn(4)-Sb(2) bond lengths are 3.03 Å. All Mn(4)-Sb(3) bond lengths are 3.10 Å. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a body-centered cubic geometry to one Mn(3), three equivalent Mn(2), one Sb(4), and three equivalent Sb(1) atoms. The Ir(1)-Sb(4) bond length is 2.64 Å. All Ir(1)-Sb(1) bond lengths are 2.64 Å. In the second Ir site, Ir(2) is bonded in a body-centered cubic geometry to one Mn(4), three equivalent Mn(3), one Sb(1), and three equivalent Sb(2) atoms. The Ir(2)-Sb(1) bond length is 2.66 Å. All Ir(2)-Sb(2) bond lengths are 2.63 Å. In the third Ir site, Ir(3) is bonded in a body-centered cubic geometry to one Mn(1), three equivalent Mn(4), one Sb(2), and three equivalent Sb(3) atoms. The Ir(3)-Sb(2) bond length is 2.64 Å. All Ir(3)-Sb(3) bond lengths are 2.66 Å. Co(1) is bonded in a body-centered cubic geometry to one Mn(2), three equivalent Mn(1), one Sb(3), and three equivalent Sb(4) atoms. The Co(1)-Sb(3) bond length is 2.52 Å. All Co(1)-Sb(4) bond lengths are 2.55 Å. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to three equivalent Mn(2), three equivalent Mn(3), one Ir(2), and three equivalent Ir(1) atoms. In the second Sb site, Sb(2) is bonded in a 10-coordinate geometry to three equivalent Mn(3), three equivalent Mn(4), one Ir(3), and three equivalent Ir(2) atoms. In the third Sb site, Sb(3) is bonded in a 10-coordinate geometry to three equivalent Mn(1), three equivalent Mn(4), three equivalent Ir(3), and one Co(1) atom. In the fourth Sb site, Sb(4) is bonded in a 10-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), one Ir(1), and three equivalent Co(1) atoms.