Materials Data on NdAlCo4 by Materials Project
NdCo4Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are a spread of Nd–Co bond distances ranging from 2.98–3.22 Å. There are one shorter (2.98 Å) and two longer (2.99 Å) Nd–Al bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Nd, six Co, and three equivalent Al atoms to form distorted CoNd3Al3Co6 cuboctahedra that share corners with twelve CoNd4Al2Co6 cuboctahedra, edges with six equivalent CoNd3Al3Co6 cuboctahedra, and faces with twenty CoNd3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.40 Å. There are one shorter (2.98 Å) and two longer (2.99 Å) Co–Al bond lengths. In the second Co site, Co is bonded to four equivalent Nd, six Co, and two equivalent Al atoms to form distorted CoNd4Al2Co6 cuboctahedra that share corners with twenty CoNd3Al3Co6 cuboctahedra, edges with ten CoNd4Al2Co6 cuboctahedra, and faces with sixteen CoNd3Al3Co6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.65 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.45 Å. In the third Co site, Co is bonded to four equivalent Nd, six Co, and two equivalent Al atoms to form distorted CoNd4Al2Co6 cuboctahedra that share corners with twenty CoNd3Al3Co6 cuboctahedra, edges with ten CoNd4Al2Co6 cuboctahedra, and faces with sixteen CoNd3Al3Co6 cuboctahedra. Both Co–Al bond lengths are 2.45 Å. Al is bonded in a 12-coordinate geometry to three equivalent Nd and nine Co atoms.