Materials Data on Tc3Rh by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1309231· OSTI ID:1309231

Tc3Rh is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tc1- sites. In the first Tc1- site, Tc1- is bonded to eight equivalent Tc1- and four equivalent Rh3+ atoms to form distorted TcTc8Rh4 cuboctahedra that share corners with four equivalent RhTc12 cuboctahedra, corners with fourteen equivalent TcTc8Rh4 cuboctahedra, edges with six equivalent RhTc12 cuboctahedra, edges with twelve equivalent TcTc8Rh4 cuboctahedra, faces with four equivalent RhTc12 cuboctahedra, and faces with sixteen TcTc8Rh4 cuboctahedra. There are six shorter (2.67 Å) and two longer (2.86 Å) Tc–Tc bond lengths. There are two shorter (2.74 Å) and two longer (2.76 Å) Tc–Rh bond lengths. In the second Tc1- site, Tc1- is bonded to eight equivalent Tc1- and four equivalent Rh3+ atoms to form distorted TcTc8Rh4 cuboctahedra that share corners with four equivalent RhTc12 cuboctahedra, corners with fourteen TcTc8Rh4 cuboctahedra, edges with six equivalent RhTc12 cuboctahedra, edges with twelve equivalent TcTc8Rh4 cuboctahedra, faces with four equivalent RhTc12 cuboctahedra, and faces with sixteen TcTc8Rh4 cuboctahedra. There are six shorter (2.67 Å) and two longer (2.86 Å) Tc–Tc bond lengths. There are two shorter (2.74 Å) and two longer (2.76 Å) Tc–Rh bond lengths. Rh3+ is bonded to twelve Tc1- atoms to form RhTc12 cuboctahedra that share corners with six equivalent RhTc12 cuboctahedra, corners with twelve TcTc8Rh4 cuboctahedra, edges with eighteen TcTc8Rh4 cuboctahedra, faces with eight equivalent RhTc12 cuboctahedra, and faces with twelve TcTc8Rh4 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: 1309231
• Report Number(s): mp-861626
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Rh-Tc
Tc3Rh
crystal structure