Materials Data on SiTc3 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1313916· OSTI ID:1313916

Tc3Si is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc+1.33- is bonded to eight equivalent Tc+1.33- and four equivalent Si4+ atoms to form TcSi4Tc8 cuboctahedra that share corners with four equivalent SiTc12 cuboctahedra, corners with fourteen equivalent TcSi4Tc8 cuboctahedra, edges with six equivalent SiTc12 cuboctahedra, edges with twelve equivalent TcSi4Tc8 cuboctahedra, faces with four equivalent SiTc12 cuboctahedra, and faces with sixteen equivalent TcSi4Tc8 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.64–2.78 Å. There are two shorter (2.68 Å) and two longer (2.71 Å) Tc–Si bond lengths. Si4+ is bonded to twelve equivalent Tc+1.33- atoms to form SiTc12 cuboctahedra that share corners with six equivalent SiTc12 cuboctahedra, corners with twelve equivalent TcSi4Tc8 cuboctahedra, edges with eighteen equivalent TcSi4Tc8 cuboctahedra, faces with eight equivalent SiTc12 cuboctahedra, and faces with twelve equivalent TcSi4Tc8 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: 1313916
• Report Number(s): mp-972784
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Si-Tc
SiTc3
crystal structure