Materials Data on ThInCu5 by Materials Project

Abstract

ThCu5In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent In atoms. There are a spread of Th–Cu bond distances ranging from 2.94–3.37 Å. There are a spread of Th–In bond distances ranging from 3.32–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent In atoms to form a mixture of corner, edge, and face-sharing CuTh3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.56 Å. There are one shorter (2.80 Å) and one longer (2.82 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Th, four Cu, and three equivalent In atoms. There are one shorter (2.56 Å) and one longer (2.63 Å) Cu–Cu bond lengths. There are one shorter (2.66 Å) and two longer (3.06 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent In atoms to form a mixture of corner, edge, and face-sharing CuTh3In2Cu7 cuboctahedra. The Cu–Cu bond length is 2.55 Å. Both Cu–In bond lengths are 2.85 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th, five Cu, and one In atom. The Cu–In bond length is 2.82 Å. In is bonded in a 1-coordinate geometry to four equivalent Th and ten Cu atoms.