Materials Data on Sn3Mo by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1688328· OSTI ID:1688328

MoSn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded to twelve Sn atoms to form MoSn12 cuboctahedra that share corners with four equivalent MoSn12 cuboctahedra, corners with eight equivalent SnSn8Mo4 cuboctahedra, edges with eight equivalent MoSn12 cuboctahedra, edges with sixteen equivalent SnSn8Mo4 cuboctahedra, faces with four equivalent MoSn12 cuboctahedra, and faces with fourteen SnSn8Mo4 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.18 Å) Mo–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Mo and eight Sn atoms to form SnSn8Mo4 cuboctahedra that share corners with twelve equivalent SnSn8Mo4 cuboctahedra, edges with eight equivalent MoSn12 cuboctahedra, edges with sixteen SnSn8Mo4 cuboctahedra, faces with four equivalent MoSn12 cuboctahedra, and faces with fourteen SnSn8Mo4 cuboctahedra. There are four shorter (3.16 Å) and four longer (3.18 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to four equivalent Mo and eight equivalent Sn atoms to form SnSn8Mo4 cuboctahedra that share corners with four equivalent SnSn8Mo4 cuboctahedra, corners with eight equivalent MoSn12 cuboctahedra, edges with twenty-four SnSn8Mo4 cuboctahedra, faces with six equivalent MoSn12 cuboctahedra, and faces with twelve SnSn8Mo4 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: 1688328
• Report Number(s): mp-1187045
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-Sn
Sn3Mo
crystal structure