Materials Data on LaIn2Ni9 by Materials Project

Abstract

LaNi9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to sixteen Ni and four equivalent In atoms. There are eight shorter (3.03 Å) and eight longer (3.30 Å) La–Ni bond lengths. All La–In bond lengths are 3.30 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent La, seven Ni, and three equivalent In atoms to form NiLa2In3Ni7 cuboctahedra that share corners with eighteen NiLa2In3Ni7 cuboctahedra, edges with nine NiLa2In2Ni8 cuboctahedra, and faces with twenty NiLa2In3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.53 Å. There are one shorter (2.64 Å) and two longer (2.81 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded to two equivalent La, eight Ni, and two equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing NiLa2In2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.65 Å. Both Ni–In bond lengths are 2.83 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with sixteen NiLa2In2Ni8 cuboctahedra, edges with two equivalent NiIn4Ni8 cuboctahedra, and faces with twenty NiLa2In3Ni7 cuboctahedra. All Ni–In bond lengths are 2.82 Å. In is bonded in a 12-coordinate geometry to two equivalent La, twelve Ni, and one In atom. The In–In bond length is 2.90 Å.