Materials Data on La2(GaNi)5 by Materials Project

Abstract

La2(NiGa)5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to eight Ni and five Ga atoms. There are a spread of La–Ni bond distances ranging from 3.07–3.27 Å. There are one shorter (3.22 Å) and four longer (3.40 Å) La–Ga bond lengths. In the second La site, La is bonded in a 1-coordinate geometry to seven Ni and six Ga atoms. There are a spread of La–Ni bond distances ranging from 3.01–3.22 Å. There are two shorter (3.15 Å) and four longer (3.35 Å) La–Ga bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three La, two equivalent Ni, and six Ga atoms. Both Ni–Ni bond lengths are 2.47 Å. There are four shorter (2.56 Å) and two longer (2.87 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three La and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.57 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to three La, one Ni, and four equivalent Ga atoms. There are two shorter (2.42 Å) and two longer (2.54 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two La, five Ni, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.65 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three La, four Ni, and four equivalent Ga atoms.