Materials Data on NdGaCo4 by Materials Project

Abstract

NdCo4Ga crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to twelve Co and six equivalent Ga atoms. There are six shorter (2.95 Å) and six longer (3.30 Å) Nd–Co bond lengths. All Nd–Ga bond lengths are 3.22 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.83 Å) and twelve longer (3.15 Å) Nd–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Nd, six Co, and two equivalent Ga atoms to form CoNd4Ga2Co6 cuboctahedra that share corners with four equivalent GaNd4Co8 cuboctahedra, corners with twelve equivalent CoNd4Ga2Co6 cuboctahedra, edges with five equivalent CoNd4Ga2Co6 cuboctahedra, edges with five equivalent GaNd4Co8 cuboctahedra, faces with two equivalent GaNd4Co8 cuboctahedra, and faces with eight equivalent CoNd4Ga2Co6 cuboctahedra. There are two shorter (2.42 Å) and four longer (2.46 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Nd, four equivalent Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.53 Å. Ga is bonded to four equivalent Nd and eight Co atoms to form GaNd4Co8 cuboctahedra that share corners with eight equivalent CoNd4Ga2Co6 cuboctahedra, corners with eight equivalent GaNd4Co8 cuboctahedra, edges with ten equivalent CoNd4Ga2Co6 cuboctahedra, faces with four equivalent CoNd4Ga2Co6 cuboctahedra, and faces with six equivalent GaNd4Co8 cuboctahedra.