Materials Data on TbCo2Ni3 by Materials Project

Abstract

TbCo2Ni3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to eight equivalent Co and ten Ni atoms. All Tb–Co bond lengths are 3.16 Å. There are a spread of Tb–Ni bond distances ranging from 2.79–3.10 Å. Co is bonded to four equivalent Tb, two equivalent Co, and six Ni atoms to form CoTb4Co2Ni6 cuboctahedra that share corners with four equivalent NiTb4Co4Ni4 cuboctahedra, corners with twelve equivalent CoTb4Co2Ni6 cuboctahedra, edges with four equivalent NiTb4Co4Ni4 cuboctahedra, edges with six equivalent CoTb4Co2Ni6 cuboctahedra, faces with four equivalent NiTb4Co4Ni4 cuboctahedra, and faces with six equivalent CoTb4Co2Ni6 cuboctahedra. Both Co–Co bond lengths are 2.38 Å. There are four shorter (2.42 Å) and two longer (2.46 Å) Co–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Tb, four equivalent Co, and four equivalent Ni atoms to form NiTb4Co4Ni4 cuboctahedra that share corners with eight equivalent CoTb4Co2Ni6 cuboctahedra, corners with eight equivalent NiTb4Co4Ni4 cuboctahedra, edges with two equivalent NiTb4Co4Ni4 cuboctahedra, edges with eight equivalent CoTb4Co2Ni6 cuboctahedra, faces with two equivalent NiTb4Co4Ni4 cuboctahedra, and faces with eight equivalent CoTb4Co2Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb, four equivalent Co, and two equivalent Ni atoms.