Materials Data on TbGaCo4 by Materials Project

Abstract

TbCo4Ga crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to twelve Co and six equivalent Ga atoms. There are six shorter (2.90 Å) and six longer (3.27 Å) Tb–Co bond lengths. All Tb–Ga bond lengths are 3.19 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.81 Å) and twelve longer (3.12 Å) Tb–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Tb, four equivalent Co, and two equivalent Ga atoms. All Co–Co bond lengths are 2.45 Å. Both Co–Ga bond lengths are 2.51 Å. In the second Co site, Co is bonded to four Tb, six Co, and two equivalent Ga atoms to form distorted CoTb4Ga2Co6 cuboctahedra that share corners with four equivalent GaTb4Co8 cuboctahedra, corners with twelve equivalent CoTb4Ga2Co6 cuboctahedra, edges with five equivalent CoTb4Ga2Co6 cuboctahedra, edges with five equivalent GaTb4Co8 cuboctahedra, faces with two equivalent GaTb4Co8 cuboctahedra, and faces with eight equivalent CoTb4Ga2Co6 cuboctahedra. Both Co–Co bond lengths are 2.39 Å. Both Co–Ga bond lengths are 2.53 Å. Ga is bonded to four equivalent Tb and eight Co atoms to form GaTb4Co8 cuboctahedra that share corners with eight equivalent CoTb4Ga2Co6 cuboctahedra, corners with eight equivalent GaTb4Co8 cuboctahedra, edges with ten equivalent CoTb4Ga2Co6 cuboctahedra, faces with four equivalent CoTb4Ga2Co6 cuboctahedra, and faces with six equivalent GaTb4Co8 cuboctahedra.