Materials Data on Ce2Ga12Cu by Materials Project

Abstract

Ce2CuGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.20–3.42 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. There are four shorter (2.54 Å) and four longer (2.55 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Ce and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–3.04 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.45 Å) and four longer (2.62 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Cu, and three Ga atoms. The Ga–Ga bond length is 2.64 Å.