Materials Data on PrCu6 by Materials Project

Abstract

PrCu6 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Pr–Cu bond distances ranging from 2.90–3.38 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Pr and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.10 Å. In the second Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuPr3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.61 Å. In the third Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Pr and eight Cu atoms. There are two shorter (2.51 Å) and one longer (2.85 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–3.03 Å. In the fifth Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuPr3Cu9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.60 Å) Cu–Cu bond lengths.