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Materials Data on HfZrCN by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1690844· OSTI ID:1690844
ZrHfCN 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 ZrC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Hf–C bond lengths are 2.29 Å. All Hf–N bond lengths are 2.30 Å. Zr3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Zr–C bond lengths are 2.32 Å. All Zr–N bond lengths are 2.35 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Zr3+ atoms to form CHf3Zr3 octahedra that share corners with six equivalent NHf3Zr3 octahedra, edges with six equivalent CHf3Zr3 octahedra, and edges with six equivalent NHf3Zr3 octahedra. The corner-sharing octahedral tilt angles are 1°. N3- is bonded to three equivalent Hf4+ and three equivalent Zr3+ atoms to form NHf3Zr3 octahedra that share corners with six equivalent CHf3Zr3 octahedra, edges with six equivalent CHf3Zr3 octahedra, and edges with six equivalent NHf3Zr3 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:
1690844
Report Number(s):
mp-1224228
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
C-Hf-N-Zr
HfZrCN
crystal structure