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Materials Data on ZrNbCN by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1757102· OSTI ID:1757102
ZrNbCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six equivalent NbC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Zr–C bond lengths are 2.30 Å. All Zr–N bond lengths are 2.33 Å. Nb5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form NbC3N3 octahedra that share corners with six equivalent ZrC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Nb–C bond lengths are 2.23 Å. All Nb–N bond lengths are 2.29 Å. C4- is bonded to three equivalent Zr2+ and three equivalent Nb5+ atoms to form CZr3Nb3 octahedra that share corners with six equivalent NZr3Nb3 octahedra, edges with six equivalent CZr3Nb3 octahedra, and edges with six equivalent NZr3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. N3- is bonded to three equivalent Zr2+ and three equivalent Nb5+ atoms to form NZr3Nb3 octahedra that share corners with six equivalent CZr3Nb3 octahedra, edges with six equivalent CZr3Nb3 octahedra, and edges with six equivalent NZr3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
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:
1757102
Report Number(s):
mp-1215232
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
C-N-Nb-Zr
ZrNbCN
crystal structure