Materials Data on CeAl(CuNi)2 by Materials Project

CeAl(NiCu)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to eight equivalent Ni, seven Cu, and three equivalent Al atoms. There are four shorter (3.22 Å) and four longer (3.28 Å) Ce–Ni bond lengths. There are a spread of Ce–Cu bond distances ranging from 2.94–3.26 Å. There are one shorter (2.95 Å) and two longer (3.00 Å) Ce–Al bond lengths. Ni is bonded to four equivalent Ce, two equivalent Ni, four Cu, and two equivalent Al atoms to form distorted NiCe4Al2Cu4Ni2 cuboctahedra that share corners with eight CuCe3Al3Cu2Ni4 cuboctahedra, corners with twelve equivalent NiCe4Al2Cu4Ni2 cuboctahedra, edges with four equivalent CuCe4Al2Cu2Ni4 cuboctahedra, edges with six equivalent NiCe4Al2Cu4Ni2 cuboctahedra, faces with six equivalent NiCe4Al2Cu4Ni2 cuboctahedra, and faces with ten CuCe3Al3Cu2Ni4 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.60 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.48–2.58 Å. Both Ni–Al bond lengths are 2.47 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, four equivalent Ni, two equivalent Cu, and three equivalent Al atoms to form distorted CuCe3Al3Cu2Ni4 cuboctahedra that share corners with four equivalent CuCe4Al2Cu2Ni4 cuboctahedra, corners with eight equivalent NiCe4Al2Cu4Ni2 cuboctahedra, edges with six equivalent CuCe3Al3Cu2Ni4 cuboctahedra, faces with eight CuCe3Al3Cu2Ni4 cuboctahedra, and faces with twelve equivalent NiCe4Al2Cu4Ni2 cuboctahedra. Both Cu–Cu bond lengths are 2.47 Å. There are two shorter (2.96 Å) and one longer (3.03 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded to four equivalent Ce, four equivalent Ni, two equivalent Cu, and two equivalent Al atoms to form distorted CuCe4Al2Cu2Ni4 cuboctahedra that share corners with eight equivalent NiCe4Al2Cu4Ni2 cuboctahedra, corners with twelve CuCe3Al3Cu2Ni4 cuboctahedra, edges with two equivalent CuCe4Al2Cu2Ni4 cuboctahedra, edges with eight equivalent NiCe4Al2Cu4Ni2 cuboctahedra, faces with eight equivalent NiCe4Al2Cu4Ni2 cuboctahedra, and faces with eight CuCe3Al3Cu2Ni4 cuboctahedra. Both Cu–Al bond lengths are 2.52 Å. Al is bonded in a 12-coordinate geometry to three equivalent Ce, four equivalent Ni, and five Cu atoms.