Materials Data on PrAlCo4 by Materials Project

Abstract

PrCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (3.00 Å) and twelve longer (3.24 Å) Pr–Co bond lengths. All Pr–Al bond lengths are 3.00 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Pr, six equivalent Co, and three equivalent Al atoms to form distorted CoPr3Al3Co6 cuboctahedra that share corners with twelve equivalent CoPr4Al2Co6 cuboctahedra, edges with six equivalent CoPr3Al3Co6 cuboctahedra, and faces with twenty CoPr3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.43 Å. All Co–Al bond lengths are 3.00 Å. In the second Co site, Co is bonded to four equivalent Pr, six Co, and two equivalent Al atoms to form distorted CoPr4Al2Co6 cuboctahedra that share corners with twenty CoPr3Al3Co6 cuboctahedra, edges with ten equivalent CoPr4Al2Co6 cuboctahedra, and faces with sixteen CoPr3Al3Co6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.66 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.48 Å. Al is bonded in a 12-coordinate geometry to three equivalent Pr and nine Co atoms.