Materials Data on Tb2Ga3Co14 by Materials Project

Abstract

Tb2Co14Ga3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to thirteen Co and six equivalent Ga atoms. There are a spread of Tb–Co bond distances ranging from 3.02–3.28 Å. There are three shorter (3.14 Å) and three longer (3.21 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 1-coordinate geometry to sixteen Co and three equivalent Ga atoms. There are a spread of Tb–Co bond distances ranging from 2.93–3.32 Å. All Tb–Ga bond lengths are 3.06 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to one Tb, ten Co, and three equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.67 Å. All Co–Ga bond lengths are 2.66 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to one Tb and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.54–2.67 Å. In the third Co site, Co is bonded to two Tb, eight Co, and two equivalent Ga atoms to form distorted CoTb2Ga2Co8 cuboctahedra that share corners with five equivalent GaTb3Co9 cuboctahedra, corners with nine CoTb2Ga2Co8 cuboctahedra, edges with three equivalent CoTb3Ga2Co7 cuboctahedra, edges with three equivalent GaTb3Co9 cuboctahedra, faces with three equivalent GaTb3Co9 cuboctahedra, and faces with seven CoTb2Ga2Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.41 Å. Both Co–Ga bond lengths are 2.46 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two Tb, eight Co, and two equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.63 Å. There are one shorter (2.55 Å) and one longer (2.60 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded to three Tb, seven Co, and two equivalent Ga atoms to form distorted CoTb3Ga2Co7 cuboctahedra that share corners with seven CoTb2Ga2Co8 cuboctahedra, corners with eight equivalent GaTb3Co9 cuboctahedra, an edgeedge with one GaTb3Co9 cuboctahedra, edges with seven CoTb2Ga2Co8 cuboctahedra, faces with three equivalent GaTb3Co9 cuboctahedra, and faces with seven CoTb2Ga2Co8 cuboctahedra. Both Co–Ga bond lengths are 2.48 Å. Ga is bonded to three Tb and nine Co atoms to form GaTb3Co9 cuboctahedra that share corners with two equivalent GaTb3Co9 cuboctahedra, corners with thirteen CoTb2Ga2Co8 cuboctahedra, edges with four CoTb2Ga2Co8 cuboctahedra, edges with four equivalent GaTb3Co9 cuboctahedra, faces with four equivalent GaTb3Co9 cuboctahedra, and faces with six CoTb2Ga2Co8 cuboctahedra.