DOE OSTI2020
NdCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Nd–Cu bond distances ranging from 2.88–3.39 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of edge, corner, and face-sharing CuNd3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.74 Å. In the second Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of edge, corner, and face-sharing CuNd3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.70 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Nd and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.20 Å. In the fourth Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of edge, corner, and face-sharing CuNd3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.61 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd and nine Cu atoms. There are one shorter (2.86 Å) and one longer (3.22 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd and nine Cu atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Cu–Cu bond lengths.