Materials Data on Nd2(CoCu)5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704281· OSTI ID:1704281

Nd2(CoCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Co and twelve Cu atoms. There are four shorter (2.91 Å) and two longer (2.99 Å) Nd–Co bond lengths. There are eight shorter (3.24 Å) and four longer (3.25 Å) Nd–Cu bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to ten Co and eight equivalent Cu atoms. There are a spread of Nd–Co bond distances ranging from 2.87–3.25 Å. All Nd–Cu bond lengths are 3.22 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Nd, five Co, and four equivalent Cu atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.99 Å. All Co–Cu bond lengths are 2.53 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and six Cu atoms. There are two shorter (2.48 Å) and four longer (2.51 Å) Co–Cu bond lengths. In the third Co site, Co is bonded to four equivalent Nd, four equivalent Co, and four equivalent Cu atoms to form CoNd4Co4Cu4 cuboctahedra that share corners with four equivalent CoNd4Co4Cu4 cuboctahedra, corners with twelve CuNd4Co5Cu3 cuboctahedra, edges with two equivalent CoNd4Co4Cu4 cuboctahedra, edges with eight equivalent CuNd4Co5Cu3 cuboctahedra, faces with two equivalent CoNd4Co4Cu4 cuboctahedra, and faces with eight equivalent CuNd4Co5Cu3 cuboctahedra. All Co–Cu bond lengths are 2.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Nd, four equivalent Co, and four equivalent Cu atoms to form CuNd4Co4Cu4 cuboctahedra that share corners with four equivalent CoNd4Co4Cu4 cuboctahedra, corners with twelve CuNd4Co5Cu3 cuboctahedra, edges with ten CuNd4Co5Cu3 cuboctahedra, and faces with ten CuNd4Co4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. In the second Cu site, Cu is bonded to four Nd, five Co, and three Cu atoms to form CuNd4Co5Cu3 cuboctahedra that share corners with two equivalent CoNd4Co4Cu4 cuboctahedra, corners with fourteen CuNd4Co4Cu4 cuboctahedra, edges with two equivalent CoNd4Co4Cu4 cuboctahedra, edges with eight CuNd4Co5Cu3 cuboctahedra, faces with two equivalent CoNd4Co4Cu4 cuboctahedra, and faces with eight CuNd4Co4Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.54 Å.

• 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: 1704281
• Report Number(s): mp-1220419
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Cu-Nd
Nd2(CoCu)5
crystal structure