Materials Data on HfTaCN by Materials Project

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

DOI:https://doi.org/10.17188/1666401· OSTI ID:1666401

HfTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form HfC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Hf–C bond lengths are 2.26 Å. All Hf–N bond lengths are 2.30 Å. Ta3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ta–C bond lengths are 2.21 Å. All Ta–N bond lengths are 2.28 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Ta3+ atoms to form CHf3Ta3 octahedra that share corners with six equivalent NHf3Ta3 octahedra, edges with six equivalent CHf3Ta3 octahedra, and edges with six equivalent NHf3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. N3- is bonded to three equivalent Hf4+ and three equivalent Ta3+ atoms to form NHf3Ta3 octahedra that share corners with six equivalent CHf3Ta3 octahedra, edges with six equivalent CHf3Ta3 octahedra, and edges with six equivalent NHf3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.

• 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: 1666401
• Report Number(s): mp-1224289
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Hf-N-Ta
HfTaCN
crystal structure