Materials Data on Tc4N3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1749377· OSTI ID:1749377

Tc4N3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tc4N3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tc+2.25+ sites. In the first Tc+2.25+ site, Tc+2.25+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TcN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.17 Å) and three longer (2.20 Å) Tc–N bond lengths. In the second Tc+2.25+ site, Tc+2.25+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Tc–N bond lengths are 2.15 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Tc+2.25+ atoms to form a mixture of edge and corner-sharing NTc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second N3- site, N3- is bonded to six equivalent Tc+2.25+ atoms to form a mixture of distorted edge and corner-sharing NTc6 octahedra. The corner-sharing octahedral tilt angles are 1°.

• 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: 1749377
• Report Number(s): mp-1217441
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-Tc
Tc4N3
crystal structure