Materials Data on LaNi4Rh by Materials Project

Abstract

LaRhNi4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to four equivalent Rh and fourteen Ni atoms. All La–Rh bond lengths are 3.18 Å. There are six shorter (2.94 Å) and eight longer (3.26 Å) La–Ni bond lengths. Rh is bonded to four equivalent La and eight Ni atoms to form RhLa4Ni8 cuboctahedra that share corners with eight equivalent RhLa4Ni8 cuboctahedra, corners with eight equivalent NiLa4Ni6Rh2 cuboctahedra, edges with two equivalent RhLa4Ni8 cuboctahedra, edges with eight equivalent NiLa4Ni6Rh2 cuboctahedra, faces with two equivalent RhLa4Ni8 cuboctahedra, and faces with eight equivalent NiLa4Ni6Rh2 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.58 Å) Rh–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent La, two equivalent Rh, and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent La, two equivalent Rh, and six Ni atoms to form distorted NiLa4Ni6Rh2 cuboctahedra that share corners with four equivalent RhLa4Ni8 cuboctahedra, corners with twelve equivalent NiLa4Ni6Rh2 cuboctahedra, edges with four equivalent RhLa4Ni8 cuboctahedra, edges with six equivalent NiLa4Ni6Rh2 cuboctahedra, faces with four equivalent RhLa4Ni8 cuboctahedra, and faces with six equivalent NiLa4Ni6Rh2 cuboctahedra. Both Ni–Ni bond lengths are 2.47 Å.