Materials Data on LaAlNi4 by Materials Project

Abstract

LaNi4Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are a spread of La–Ni bond distances ranging from 2.98–3.23 Å. There are two shorter (2.98 Å) and one longer (2.99 Å) La–Al bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, six Ni, and three equivalent Al atoms to form distorted NiLa3Al3Ni6 cuboctahedra that share corners with twelve NiLa4Al2Ni6 cuboctahedra, edges with six equivalent NiLa3Al3Ni6 cuboctahedra, and faces with twenty NiLa3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. There are two shorter (2.98 Å) and one longer (2.99 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Al atoms to form distorted NiLa4Al2Ni6 cuboctahedra that share corners with twenty NiLa3Al3Ni6 cuboctahedra, edges with ten NiLa4Al2Ni6 cuboctahedra, and faces with sixteen NiLa3Al3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.62 Å. Both Ni–Al bond lengths are 2.45 Å. In the third Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Al atoms to form distorted NiLa4Al2Ni6 cuboctahedra that share corners with twenty NiLa3Al3Ni6 cuboctahedra, edges with ten NiLa4Al2Ni6 cuboctahedra, and faces with sixteen NiLa3Al3Ni6 cuboctahedra. Both Ni–Al bond lengths are 2.46 Å. Al is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms.