Materials Data on CuSn3 by Materials Project

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

DOI:https://doi.org/10.17188/1653928· OSTI ID:1653928

Sn3.0Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu is bonded to twelve Sn atoms to form CuSn12 cuboctahedra that share corners with four equivalent CuSn12 cuboctahedra, corners with eight equivalent SnCu4Sn8 cuboctahedra, edges with eight equivalent CuSn12 cuboctahedra, edges with sixteen equivalent SnCu4Sn8 cuboctahedra, faces with four equivalent CuSn12 cuboctahedra, and faces with fourteen SnCu4Sn8 cuboctahedra. There are four shorter (3.17 Å) and eight longer (3.31 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Cu and eight Sn atoms to form SnCu4Sn8 cuboctahedra that share corners with twelve equivalent SnCu4Sn8 cuboctahedra, edges with eight equivalent CuSn12 cuboctahedra, edges with sixteen SnCu4Sn8 cuboctahedra, faces with four equivalent CuSn12 cuboctahedra, and faces with fourteen SnCu4Sn8 cuboctahedra. There are four shorter (3.17 Å) and four longer (3.31 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to four equivalent Cu and eight equivalent Sn atoms to form SnCu4Sn8 cuboctahedra that share corners with four equivalent SnCu4Sn8 cuboctahedra, corners with eight equivalent CuSn12 cuboctahedra, edges with twenty-four SnCu4Sn8 cuboctahedra, faces with six equivalent CuSn12 cuboctahedra, and faces with twelve SnCu4Sn8 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: 1653928
• Report Number(s): mp-1184132
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Sn
CuSn3
crystal structure