Materials Data on La3(GaNi2)2 by Materials Project

Abstract

La3(Ni2Ga)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to six Ni and four equivalent Ga atoms. There are a spread of La–Ni bond distances ranging from 2.88–3.09 Å. There are a spread of La–Ga bond distances ranging from 3.19–3.36 Å. In the second La site, La is bonded in a 2-coordinate geometry to eight Ni and six equivalent Ga atoms. There are a spread of La–Ni bond distances ranging from 2.86–3.26 Å. There are four shorter (3.46 Å) and two longer (3.49 Å) La–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four La, three Ni, and three equivalent Ga atoms. There are two shorter (2.58 Å) and one longer (2.69 Å) Ni–Ni bond lengths. There are two shorter (2.46 Å) and one longer (2.48 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six La, two Ni, and two equivalent Ga atoms. The Ni–Ni bond length is 2.68 Å. Both Ni–Ga bond lengths are 2.56 Å. Ga is bonded in a 12-coordinate geometry to seven La and five Ni atoms.