Materials Data on DyGa3 by Materials Project

Abstract

DyGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Ga atoms to form a mixture of face and corner-sharing DyGa12 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.10 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded to twelve Ga atoms to form a mixture of face and corner-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.06–3.10 Å. In the third Dy site, Dy is bonded to twelve Ga atoms to form a mixture of distorted face and corner-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.01–3.11 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.77 Å) and four longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Dy and four Ga atoms. Both Ga–Ga bond lengths are 2.87 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.71 Å) and two longer (2.86 Å) Ga–Ga bond lengths.