Materials Data on InTc3 by Materials Project

Dataset · Fri Jul 24 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316693· OSTI ID:1316693

Tc3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tc1- sites. In the first Tc1- site, Tc1- is bonded to eight Tc1- and four equivalent In3+ atoms to form TcIn4Tc8 cuboctahedra that share corners with twelve equivalent TcIn4Tc8 cuboctahedra, edges with eight equivalent InTc12 cuboctahedra, edges with sixteen TcIn4Tc8 cuboctahedra, faces with four equivalent InTc12 cuboctahedra, and faces with fourteen TcIn4Tc8 cuboctahedra. There are four shorter (2.74 Å) and four longer (2.87 Å) Tc–Tc bond lengths. All Tc–In bond lengths are 2.87 Å. In the second Tc1- site, Tc1- is bonded to eight equivalent Tc1- and four equivalent In3+ atoms to form distorted TcIn4Tc8 cuboctahedra that share corners with four equivalent TcIn4Tc8 cuboctahedra, corners with eight equivalent InTc12 cuboctahedra, edges with twenty-four TcIn4Tc8 cuboctahedra, faces with six equivalent InTc12 cuboctahedra, and faces with twelve TcIn4Tc8 cuboctahedra. All Tc–In bond lengths are 2.74 Å. In3+ is bonded to twelve Tc1- atoms to form InTc12 cuboctahedra that share corners with four equivalent InTc12 cuboctahedra, corners with eight equivalent TcIn4Tc8 cuboctahedra, edges with eight equivalent InTc12 cuboctahedra, edges with sixteen equivalent TcIn4Tc8 cuboctahedra, faces with four equivalent InTc12 cuboctahedra, and faces with fourteen TcIn4Tc8 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: 1316693
• Report Number(s): mp-985564
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Tc
InTc3
crystal structure