Materials Data on Nd8Ga3Co by Materials Project

Abstract

Nd8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded to one Co and four equivalent Ga atoms to form distorted NdGa4Co trigonal pyramids that share corners with two equivalent NdGa6 octahedra, corners with three equivalent NdGa3Co tetrahedra, corners with six equivalent NdGa4Co trigonal pyramids, an edgeedge with one NdGa3Co tetrahedra, edges with four equivalent NdGa4Co trigonal pyramids, and faces with two equivalent NdGa6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. The Nd–Co bond length is 2.96 Å. There are a spread of Nd–Ga bond distances ranging from 3.05–3.79 Å. In the second Nd site, Nd is bonded to one Co and three equivalent Ga atoms to form distorted NdGa3Co tetrahedra that share corners with six equivalent NdGa6 octahedra, corners with nine equivalent NdGa4Co trigonal pyramids, and edges with three equivalent NdGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–47°. The Nd–Co bond length is 2.69 Å. All Nd–Ga bond lengths are 3.21 Å. In the third Nd site, Nd is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Nd–Co bond length is 2.87 Å. There are two shorter (3.26 Å) and two longer (3.85 Å) Nd–Ga bond lengths. In the fourth Nd site, Nd is bonded to six equivalent Ga atoms to form distorted NdGa6 octahedra that share corners with six equivalent NdGa3Co tetrahedra, corners with six equivalent NdGa4Co trigonal pyramids, faces with two equivalent NdGa6 octahedra, and faces with six equivalent NdGa4Co trigonal pyramids. There are three shorter (3.43 Å) and three longer (3.48 Å) Nd–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Nd atoms. Ga is bonded in a 11-coordinate geometry to eleven Nd atoms.