Materials Data on LaCoNi4 by Materials Project

Abstract

LaNi4Co crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to four equivalent Co and fourteen Ni atoms. All La–Co bond lengths are 3.21 Å. There are six shorter (2.88 Å) and eight longer (3.18 Å) La–Ni bond lengths. Co is bonded to four equivalent La and eight Ni atoms to form CoLa4Ni8 cuboctahedra that share corners with eight equivalent CoLa4Ni8 cuboctahedra, corners with eight equivalent NiLa4Co2Ni6 cuboctahedra, edges with two equivalent CoLa4Ni8 cuboctahedra, edges with eight equivalent NiLa4Co2Ni6 cuboctahedra, faces with two equivalent CoLa4Ni8 cuboctahedra, and faces with eight equivalent NiLa4Co2Ni6 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.48 Å) Co–Ni bond lengths. 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 Co, and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to four equivalent La, two equivalent Co, and six Ni atoms to form NiLa4Co2Ni6 cuboctahedra that share corners with four equivalent CoLa4Ni8 cuboctahedra, corners with twelve equivalent NiLa4Co2Ni6 cuboctahedra, edges with four equivalent CoLa4Ni8 cuboctahedra, edges with six equivalent NiLa4Co2Ni6 cuboctahedra, faces with four equivalent CoLa4Ni8 cuboctahedra, and faces with six equivalent NiLa4Co2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å.