Materials Data on YGa2Ni3 by Materials Project

Abstract

YNi3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Y–Ni bond lengths are 2.78 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (3.08 Å) and six longer (3.24 Å) Y–Ni bond lengths. All Y–Ga bond lengths are 3.05 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to three Y, four Ni, and four equivalent Ga atoms. There are two shorter (2.48 Å) and two longer (2.78 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent Y, four equivalent Ni, and four equivalent Ga atoms to form a mixture of face and corner-sharing NiY4Ga4Ni4 cuboctahedra. All Ni–Ga bond lengths are 2.55 Å. Ga is bonded in a 12-coordinate geometry to two equivalent Y and six Ni atoms.