Materials Data on Tc3Pt by Materials Project

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

DOI:https://doi.org/10.17188/1311949· OSTI ID:1311949

Tc3Pt is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to eight Tc+1.67- and four equivalent Pt5+ atoms to form distorted TcTc8Pt4 cuboctahedra that share corners with four equivalent PtTc12 cuboctahedra, corners with fourteen TcTc8Pt4 cuboctahedra, edges with six equivalent PtTc12 cuboctahedra, edges with twelve TcTc8Pt4 cuboctahedra, faces with four equivalent PtTc12 cuboctahedra, and faces with sixteen TcTc8Pt4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.65–2.91 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pt bond lengths. In the second Tc+1.67- site, Tc+1.67- is bonded to eight Tc+1.67- and four equivalent Pt5+ atoms to form distorted TcTc8Pt4 cuboctahedra that share corners with four equivalent PtTc12 cuboctahedra, corners with fourteen TcTc8Pt4 cuboctahedra, edges with six equivalent PtTc12 cuboctahedra, edges with twelve TcTc8Pt4 cuboctahedra, faces with four equivalent PtTc12 cuboctahedra, and faces with sixteen TcTc8Pt4 cuboctahedra. Both Tc–Tc bond lengths are 2.68 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pt bond lengths. Pt5+ is bonded to twelve Tc+1.67- atoms to form PtTc12 cuboctahedra that share corners with six equivalent PtTc12 cuboctahedra, corners with twelve TcTc8Pt4 cuboctahedra, edges with eighteen TcTc8Pt4 cuboctahedra, faces with eight equivalent PtTc12 cuboctahedra, and faces with twelve TcTc8Pt4 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: 1311949
• Report Number(s): mp-867281
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pt-Tc
Tc3Pt
crystal structure