Materials Data on NdIn7Cu5 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1757388· OSTI ID:1757388

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.

• 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: 1757388
• Report Number(s): mp-1220199
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-In-Nd
NdIn7Cu5
crystal structure