Materials Data on TbCuNi4 by Materials Project

TbNi4Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Cu atoms. There are a spread of Tb–Ni bond distances ranging from 2.82–3.15 Å. There are two shorter (2.82 Å) and one longer (2.83 Å) Tb–Cu bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Tb, six Ni, and three equivalent Cu atoms to form distorted NiTb3Cu3Ni6 cuboctahedra that share corners with nine equivalent CuTb3Ni9 cuboctahedra, corners with twelve NiTb4Cu2Ni6 cuboctahedra, edges with six equivalent NiTb3Cu3Ni6 cuboctahedra, faces with three equivalent CuTb3Ni9 cuboctahedra, and faces with twenty NiTb3Cu3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. There are two shorter (2.82 Å) and one longer (2.83 Å) Ni–Cu bond lengths. In the second Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Cu atoms to form NiTb4Cu2Ni6 cuboctahedra that share corners with four equivalent CuTb3Ni9 cuboctahedra, corners with twenty NiTb3Cu3Ni6 cuboctahedra, edges with ten NiTb4Cu2Ni6 cuboctahedra, faces with six equivalent CuTb3Ni9 cuboctahedra, and faces with sixteen NiTb3Cu3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.44 Å. In the third Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Cu atoms to form NiTb4Cu2Ni6 cuboctahedra that share corners with four equivalent CuTb3Ni9 cuboctahedra, corners with twenty NiTb3Cu3Ni6 cuboctahedra, edges with ten NiTb4Cu2Ni6 cuboctahedra, faces with six equivalent CuTb3Ni9 cuboctahedra, and faces with sixteen NiTb3Cu3Ni6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.46 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.44 Å. Cu is bonded to three equivalent Tb and nine Ni atoms to form distorted CuTb3Ni9 cuboctahedra that share corners with twenty-one NiTb3Cu3Ni6 cuboctahedra, edges with six equivalent CuTb3Ni9 cuboctahedra, faces with two equivalent CuTb3Ni9 cuboctahedra, and faces with twenty-one NiTb3Cu3Ni6 cuboctahedra.