Materials Data on Tb3Ga8Ir3 by Materials Project

Abstract

Tb3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Ir and twelve Ga atoms to form distorted face-sharing TbGa12Ir4 cuboctahedra. All Tb–Ir bond lengths are 3.52 Å. All Tb–Ga bond lengths are 3.22 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Tb–Ir bond lengths. There are four shorter (3.06 Å) and four longer (3.17 Å) Tb–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Tb and six Ga atoms. There are two shorter (2.57 Å) and four longer (2.61 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Tb, three Ir, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.72 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tb, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.56 Å.