Materials Data on Nd2(CuAg)5 by Materials Project

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

DOI:https://doi.org/10.17188/1718682· OSTI ID:1718682

Nd2(AgCu)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 ten Ag and eight equivalent Cu atoms. There are a spread of Nd–Ag bond distances ranging from 3.12–3.46 Å. All Nd–Cu bond lengths are 3.55 Å. In the second Nd site, Nd is bonded in a distorted hexagonal planar geometry to six Ag and twelve Cu atoms. There are two shorter (3.02 Å) and four longer (3.06 Å) Nd–Ag bond lengths. There are eight shorter (3.45 Å) and four longer (3.46 Å) Nd–Cu bond lengths. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to three Nd, two equivalent Ag, and six Cu atoms. Both Ag–Ag bond lengths are 3.01 Å. There are four shorter (2.69 Å) and two longer (2.73 Å) Ag–Cu bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three Nd, five Ag, and four equivalent Cu atoms. There are two shorter (2.80 Å) and one longer (3.35 Å) Ag–Ag bond lengths. All Ag–Cu bond lengths are 2.71 Å. In the third Ag site, Ag is bonded to four equivalent Nd, four equivalent Ag, and four equivalent Cu atoms to form AgNd4Cu4Ag4 cuboctahedra that share corners with four equivalent AgNd4Cu4Ag4 cuboctahedra, corners with twelve CuNd4Cu3Ag5 cuboctahedra, edges with two equivalent AgNd4Cu4Ag4 cuboctahedra, edges with eight equivalent CuNd4Cu3Ag5 cuboctahedra, faces with two equivalent AgNd4Cu4Ag4 cuboctahedra, and faces with eight equivalent CuNd4Cu3Ag5 cuboctahedra. All Ag–Cu bond lengths are 2.77 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Nd, four equivalent Ag, and four equivalent Cu atoms to form CuNd4Cu4Ag4 cuboctahedra that share corners with four equivalent AgNd4Cu4Ag4 cuboctahedra, corners with twelve CuNd4Cu3Ag5 cuboctahedra, edges with ten CuNd4Cu4Ag4 cuboctahedra, and faces with ten CuNd4Cu4Ag4 cuboctahedra. All Cu–Cu bond lengths are 2.61 Å. In the second Cu site, Cu is bonded to four Nd, five Ag, and three Cu atoms to form CuNd4Cu3Ag5 cuboctahedra that share corners with two equivalent AgNd4Cu4Ag4 cuboctahedra, corners with fourteen CuNd4Cu4Ag4 cuboctahedra, edges with two equivalent AgNd4Cu4Ag4 cuboctahedra, edges with eight CuNd4Cu4Ag4 cuboctahedra, faces with two equivalent AgNd4Cu4Ag4 cuboctahedra, and faces with eight CuNd4Cu4Ag4 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.66 Å) Cu–Cu bond lengths.

• 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: 1718682
• Report Number(s): mp-1220530
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Cu-Nd
Nd2(CuAg)5
crystal structure