Materials Data on YbGa5 by Materials Project

Abstract

YbGa5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Yb–Ga bond distances ranging from 3.27–3.44 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. There are one shorter (2.45 Å) and four longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ga atoms. There are one shorter (2.48 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the fourth Ga site, Ga is bonded to four equivalent Yb and eight Ga atoms to form a mixture of distorted corner and face-sharing GaYb4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å.