Materials Data on LaGaNi4 by Materials Project

Abstract

LaNi4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Ga atoms. There are three shorter (2.99 Å) and twelve longer (3.24 Å) La–Ni bond lengths. All La–Ga bond lengths are 2.99 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, six equivalent Ni, and three equivalent Ga atoms to form distorted NiLa3Ga3Ni6 cuboctahedra that share corners with twelve equivalent NiLa4Ga2Ni6 cuboctahedra, edges with six equivalent NiLa3Ga3Ni6 cuboctahedra, and faces with twenty NiLa3Ga3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. All Ni–Ga bond lengths are 2.99 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Ga atoms to form distorted NiLa4Ga2Ni6 cuboctahedra that share corners with twenty NiLa3Ga3Ni6 cuboctahedra, edges with ten equivalent NiLa4Ga2Ni6 cuboctahedra, and faces with sixteen NiLa3Ga3Ni6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.64 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.47 Å. Ga is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms.