Materials Data on Nd2(InCu3)3 by Materials Project

Abstract

Nd2(Cu3In)3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Cu and five In atoms. There are a spread of Nd–Cu bond distances ranging from 2.98–3.58 Å. There are a spread of Nd–In bond distances ranging from 3.09–3.47 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Cu and six In atoms. There are a spread of Nd–Cu bond distances ranging from 3.02–3.43 Å. There are four shorter (3.05 Å) and two longer (3.38 Å) Nd–In bond lengths. In the third Nd site, Nd is bonded in a 8-coordinate geometry to twelve Cu and six In atoms. There are a spread of Nd–Cu bond distances ranging from 3.11–3.36 Å. There are four shorter (3.42 Å) and two longer (3.43 Å) Nd–In bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Nd, three Cu, and four In atoms. There are two shorter (2.49 Å) and one longer (2.67 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.70–3.10 Å. In the second Cu site, Cu is bonded to three Nd, six Cu, and three In atoms to form distorted CuNd3In3Cu6 cuboctahedra that share corners with nine CuNd3In3Cu6 cuboctahedra, an edgeedge with one CuNd3In4Cu5 cuboctahedra, and faces with six CuNd3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.68 Å. There are a spread of Cu–In bond distances ranging from 2.63–2.81 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Nd, six Cu, and three In atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–3.16 Å. There are one shorter (2.84 Å) and two longer (2.95 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded to three Nd, five Cu, and four In atoms to form a mixture of distorted edge, corner, and face-sharing CuNd3In4Cu5 cuboctahedra. There are one shorter (2.51 Å) and two longer (2.62 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.75–2.82 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three Nd, six Cu, and three In atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–2.67 Å. There are a spread of Cu–In bond distances ranging from 2.65–2.89 Å. In the sixth Cu site, Cu is bonded to three equivalent Nd, seven Cu, and two equivalent In atoms to form distorted CuNd3In2Cu7 cuboctahedra that share corners with eight CuNd3In3Cu6 cuboctahedra, edges with two equivalent CuNd3In2Cu7 cuboctahedra, and faces with five CuNd3In3Cu6 cuboctahedra. The Cu–Cu bond length is 2.66 Å. Both Cu–In bond lengths are 2.91 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to three Nd, five Cu, and three In atoms. There are one shorter (2.68 Å) and two longer (3.16 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Nd and ten Cu atoms. In the second In site, In is bonded in a 1-coordinate geometry to four Nd and ten Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to three Nd and eight Cu atoms.