DOE OSTI2020
NdCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Nd–Cu bond distances ranging from 3.54–3.68 Å. There are a spread of Nd–In bond distances ranging from 3.18–3.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Nd, three Cu, and seven In atoms to form a mixture of distorted corner, edge, and face-sharing CuNd2In7Cu3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.72–2.88 Å. There are a spread of Cu–In bond distances ranging from 2.71–3.01 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.78–3.00 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Nd, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.14 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Nd, six Cu, and three In atoms. Both In–In bond lengths are 3.29 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Nd, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.00–3.13 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.96 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Nd, five Cu, and five In atoms.