Materials Data on Nd(InCu)6 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1710508· OSTI ID:1710508

NdCu6In6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.50 Å) and eight longer (3.55 Å) Nd–Cu bond lengths. There are a spread of Nd–In bond distances ranging from 3.11–3.29 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Nd, four Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuNd2In6Cu4 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.75–2.83 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 2.76–2.95 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Nd, six Cu, and one In atom. The In–In bond length is 2.99 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Nd, six Cu, and three In atoms. There are one shorter (2.88 Å) and two longer (3.13 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Nd, six Cu, and two equivalent In atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1710508
• Report Number(s): mp-1220552
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-In-Nd
Nd(InCu)6
crystal structure