Materials Data on LaAlCuNi3 by Materials Project

Abstract

LaNi3CuAl crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to ten Ni, four equivalent Cu, and four equivalent Al atoms. There are a spread of La–Ni bond distances ranging from 2.92–3.27 Å. All La–Cu bond lengths are 3.23 Å. All La–Al bond lengths are 3.29 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, two equivalent Ni, two equivalent Cu, and two equivalent Al atoms. Both Ni–Ni bond lengths are 2.51 Å. Both Ni–Cu bond lengths are 2.54 Å. Both Ni–Al bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four equivalent La, four equivalent Ni, two equivalent Cu, and two equivalent Al atoms to form distorted NiLa4Al2Cu2Ni4 cuboctahedra that share corners with four equivalent CuLa4Al2Ni6 cuboctahedra, corners with eight equivalent NiLa4Al2Cu2Ni4 cuboctahedra, edges with two equivalent NiLa4Al2Cu2Ni4 cuboctahedra, edges with four equivalent CuLa4Al2Ni6 cuboctahedra, faces with two equivalent NiLa4Al2Cu2Ni4 cuboctahedra, and faces with four equivalent CuLa4Al2Ni6 cuboctahedra. Both Ni–Cu bond lengths are 2.59 Å. Both Ni–Al bond lengths are 2.51 Å. Cu is bonded to four equivalent La, six Ni, and two equivalent Al atoms to form distorted CuLa4Al2Ni6 cuboctahedra that share corners with four equivalent NiLa4Al2Cu2Ni4 cuboctahedra, corners with eight equivalent CuLa4Al2Ni6 cuboctahedra, edges with two equivalent CuLa4Al2Ni6 cuboctahedra, edges with four equivalent NiLa4Al2Cu2Ni4 cuboctahedra, faces with two equivalent CuLa4Al2Ni6 cuboctahedra, and faces with four equivalent NiLa4Al2Cu2Ni4 cuboctahedra. Both Cu–Al bond lengths are 2.56 Å. Al is bonded in a 12-coordinate geometry to four equivalent La, six Ni, and two equivalent Cu atoms.