Materials Data on Nd4Ga18Ni by Materials Project

Abstract

Nd4NiGa18 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.34–3.44 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.28–3.61 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.56 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are one shorter (2.48 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and three Ga atoms. There are one shorter (2.59 Å) and two longer (2.63 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Nd and four Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. The Ga–Ga bond length is 2.47 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ga atoms.