Materials Data on PrInCu5 by Materials Project

Abstract

PrCu5In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent In atoms. There are a spread of Pr–Cu bond distances ranging from 2.95–3.40 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. Both Cu–In bond lengths are 2.87 Å. In the second Cu site, Cu is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.56 Å. Both Cu–In bond lengths are 2.84 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Pr, four Cu, and three equivalent In atoms. There are one shorter (2.69 Å) and two longer (3.06 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr, five Cu, and one In atom. The Cu–In bond length is 2.86 Å. In is bonded in a 1-coordinate geometry to four equivalent Pr and ten Cu atoms.