Materials Data on La2Cu3Ni by Materials Project

Abstract

La2NiCu3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Ni and ten Cu atoms to form a mixture of face and edge-sharing LaCu10Ni2 cuboctahedra. Both La–Ni bond lengths are 3.05 Å. There are a spread of La–Cu bond distances ranging from 3.13–3.19 Å. In the second La site, La is bonded to four equivalent Ni and eight Cu atoms to form a mixture of face and edge-sharing LaCu8Ni4 cuboctahedra. All La–Ni bond lengths are 3.14 Å. There are a spread of La–Cu bond distances ranging from 3.07–3.17 Å. Ni is bonded in a 9-coordinate geometry to six La and three Cu atoms. There are one shorter (2.45 Å) and two longer (2.46 Å) Ni–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six La and three Cu atoms. There are one shorter (2.45 Å) and two longer (2.48 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six La, two equivalent Ni, and one Cu atom. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent Cu atoms.