Materials Data on Nd2Al3Ga by Materials Project

Abstract

Nd2GaAl3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to two equivalent Ga and ten Al atoms to form a mixture of edge and face-sharing NdAl10Ga2 cuboctahedra. Both Nd–Ga bond lengths are 3.24 Å. There are a spread of Nd–Al bond distances ranging from 3.24–3.27 Å. In the second Nd site, Nd is bonded to four equivalent Ga and eight Al atoms to form a mixture of edge and face-sharing NdAl8Ga4 cuboctahedra. All Nd–Ga bond lengths are 3.23 Å. There are a spread of Nd–Al bond distances ranging from 3.23–3.26 Å. Ga is bonded in a 3-coordinate geometry to six Nd and three Al atoms. There are one shorter (2.58 Å) and two longer (2.61 Å) Ga–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Nd and three Al atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to six Nd, two equivalent Ga, and one Al atom. In the third Al site, Al is bonded in a 1-coordinate geometry to six Nd, one Ga, and two equivalent Al atoms.