Materials Data on LaNi3 by Materials Project
LaNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of La–Ni bond distances ranging from 2.90–3.21 Å. In the second La site, La is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.91 Å) and twelve longer (3.23 Å) La–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five La and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiLa5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the second Ni site, Ni is bonded to six equivalent La and six equivalent Ni atoms to form NiLa6Ni6 cuboctahedra that share corners with twelve equivalent NiLa5Ni7 cuboctahedra, edges with six equivalent NiLa6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ni atoms.