Materials Data on CuSnPd2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1746733· OSTI ID:1746733

Pd2CuSn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. All Pd–Cu bond lengths are 2.70 Å. All Pd–Sn bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Sn bond lengths are 2.81 Å. Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight equivalent CuCu4Sn4Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.82 Å. All Cu–Sn bond lengths are 2.83 Å. Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 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: 1746733
• Report Number(s): mp-1207127
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Pd-Sn
CuSnPd2
crystal structure