Materials Data on DyGa3Ni2 by Materials Project

Abstract

DyNi2Ga3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Ga atoms. All Dy–Ni bond lengths are 3.10 Å. There are six shorter (3.20 Å) and six longer (3.30 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to six equivalent Ni and twelve equivalent Ga atoms. All Dy–Ni bond lengths are 2.86 Å. All Dy–Ga bond lengths are 3.32 Å. Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are two shorter (2.48 Å) and four longer (2.49 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 Dy, four equivalent Ni, and four Ga atoms. There are two shorter (2.63 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Dy, four equivalent Ni, and four equivalent Ga atoms to form a mixture of distorted face and corner-sharing GaDy4Ga4Ni4 cuboctahedra.