Materials Data on Sm(InCu)6 by Materials Project

Abstract

Sm(CuIn)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.47 Å) and eight longer (3.58 Å) Sm–Cu bond lengths. There are a spread of Sm–In bond distances ranging from 3.14–3.23 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Sm, four Cu, and six In atoms to form a mixture of distorted corner, edge, and face-sharing CuSm2In6Cu4 cuboctahedra. There are two shorter (2.67 Å) and two longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.77–2.83 Å. In the second Cu site, Cu is bonded to two equivalent Sm, four equivalent Cu, and six In atoms to form a mixture of distorted corner, edge, and face-sharing CuSm2In6Cu4 cuboctahedra. There are a spread of Cu–In bond distances ranging from 2.79–2.88 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Sm, six Cu, and one In atom. The In–In bond length is 3.06 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Sm and six Cu atoms. In the third In site, In is bonded in a 8-coordinate geometry to two equivalent Sm and six Cu atoms.