Materials Data on Nd11In9Ni4 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316692· OSTI ID:1316692

Nd11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Nd–Ni bond lengths are 2.81 Å. There are a spread of Nd–In bond distances ranging from 3.22–3.54 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Nd–Ni bond lengths are 2.97 Å. There are two shorter (3.35 Å) and four longer (3.42 Å) Nd–In bond lengths. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.31 Å) and four longer (3.55 Å) Nd–In bond lengths. In the fourth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Nd–In bond lengths are 3.29 Å. In the fifth Nd site, Nd is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Nd–Ni bond lengths are 2.96 Å. There are two shorter (3.33 Å) and four longer (3.41 Å) Nd–In bond lengths. Ni is bonded in a 6-coordinate geometry to six Nd and three In atoms. There are a spread of Ni–In bond distances ranging from 2.99–3.17 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Nd, one Ni, and one In atom. The In–In bond length is 3.04 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Nd, one Ni, and one In atom. The In–In bond length is 3.10 Å. In the third In site, In is bonded to eight Nd and four equivalent Ni atoms to form face-sharing InNd8Ni4 cuboctahedra.

• 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: 1316692
• Report Number(s): mp-985562
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Nd-Ni
Nd11In9Ni4
crystal structure