Materials Data on Tc3Ru by Materials Project

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

DOI:https://doi.org/10.17188/1309235· OSTI ID:1309235

Tc3Ru 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 equivalent Tc+1.67- and four equivalent Ru5+ atoms to form distorted TcTc8Ru4 cuboctahedra that share corners with four equivalent RuTc12 cuboctahedra, corners with fourteen equivalent TcTc8Ru4 cuboctahedra, edges with six equivalent RuTc12 cuboctahedra, edges with twelve equivalent TcTc8Ru4 cuboctahedra, faces with four equivalent RuTc12 cuboctahedra, and faces with sixteen TcTc8Ru4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.69–2.79 Å. There are two shorter (2.71 Å) and two longer (2.76 Å) Tc–Ru bond lengths. In the second Tc+1.67- site, Tc+1.67- is bonded to eight equivalent Tc+1.67- and four equivalent Ru5+ atoms to form distorted TcTc8Ru4 cuboctahedra that share corners with four equivalent RuTc12 cuboctahedra, corners with fourteen TcTc8Ru4 cuboctahedra, edges with six equivalent RuTc12 cuboctahedra, edges with twelve equivalent TcTc8Ru4 cuboctahedra, faces with four equivalent RuTc12 cuboctahedra, and faces with sixteen TcTc8Ru4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.69–2.79 Å. There are two shorter (2.71 Å) and two longer (2.76 Å) Tc–Ru bond lengths. Ru5+ is bonded to twelve Tc+1.67- atoms to form RuTc12 cuboctahedra that share corners with six equivalent RuTc12 cuboctahedra, corners with twelve TcTc8Ru4 cuboctahedra, edges with eighteen TcTc8Ru4 cuboctahedra, faces with eight equivalent RuTc12 cuboctahedra, and faces with twelve TcTc8Ru4 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: 1309235
• Report Number(s): mp-861630
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ru-Tc
Tc3Ru
crystal structure