Materials Data on Tc3Ir by Materials Project

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

DOI:https://doi.org/10.17188/1309604· OSTI ID:1309604

Tc3Ir 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+1.33- sites. In the first Tc+1.33- site, Tc+1.33- is bonded to eight Tc+1.33- and four equivalent Ir4+ atoms to form distorted TcTc8Ir4 cuboctahedra that share corners with four equivalent IrTc12 cuboctahedra, corners with fourteen TcTc8Ir4 cuboctahedra, edges with six equivalent IrTc12 cuboctahedra, edges with twelve TcTc8Ir4 cuboctahedra, faces with four equivalent IrTc12 cuboctahedra, and faces with sixteen TcTc8Ir4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.68–2.85 Å. There are two shorter (2.73 Å) and two longer (2.77 Å) Tc–Ir bond lengths. In the second Tc+1.33- site, Tc+1.33- is bonded to eight equivalent Tc+1.33- and four equivalent Ir4+ atoms to form distorted TcTc8Ir4 cuboctahedra that share corners with four equivalent IrTc12 cuboctahedra, corners with fourteen TcTc8Ir4 cuboctahedra, edges with six equivalent IrTc12 cuboctahedra, edges with twelve equivalent TcTc8Ir4 cuboctahedra, faces with four equivalent IrTc12 cuboctahedra, and faces with sixteen TcTc8Ir4 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.77 Å) Tc–Ir bond lengths. Ir4+ is bonded to twelve Tc+1.33- atoms to form IrTc12 cuboctahedra that share corners with six equivalent IrTc12 cuboctahedra, corners with twelve equivalent TcTc8Ir4 cuboctahedra, edges with eighteen TcTc8Ir4 cuboctahedra, faces with eight equivalent IrTc12 cuboctahedra, and faces with twelve TcTc8Ir4 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: 1309604
• Report Number(s): mp-862770
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ir-Tc
Tc3Ir
crystal structure