Materials Data on LaGa2Ni3 by Materials Project

Abstract

LaNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.12 Å) and three longer (3.18 Å) La–Ni bond lengths. There are three shorter (3.26 Å) and six longer (3.31 Å) La–Ga bond lengths. In the second La site, La is bonded in a distorted hexagonal planar geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.83 Å) and six longer (3.33 Å) La–Ni bond lengths. All La–Ga bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three La, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.54 Å. There are a spread of Ni–Ga bond distances ranging from 2.42–2.51 Å. In the second Ni site, Ni is bonded to four La, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiLa4Ga4Ni4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.73 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 four equivalent La, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four La, six Ni, and two equivalent Ga atoms.