Materials Data on Pr(InCu)6 by Materials Project

Abstract

PrCu6In6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.55 Å) and eight longer (3.57 Å) Pr–Cu bond lengths. There are a spread of Pr–In bond distances ranging from 3.13–3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Pr, four Cu, and six In atoms to form a mixture of distorted edge, face, and corner-sharing CuPr2In6Cu4 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.80 Å) Cu–Cu bond lengths. There are two shorter (2.76 Å) and four longer (2.84 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to two equivalent Pr, four equivalent Cu, and six In atoms to form a mixture of distorted edge, face, and corner-sharing CuPr2In6Cu4 cuboctahedra. There are a spread of Cu–In bond distances ranging from 2.80–2.95 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Pr, six Cu, and one In atom. The In–In bond length is 2.97 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Pr and six Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Pr and six Cu atoms.