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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2TaN3 by Materials Project

Zr2TaN3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing ZrN6 pentagonal pyramids. All Zr–N bond lengths are 2.19 Å. Ta5+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Ta–N bond lengths are 2.70 Å. N3- is bonded to four equivalent Zr2+ and two equivalent Ta5+ atoms to form a mixture of distorted corner, edge, and face-sharing NZr4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTaN2 by Materials Project

ZrTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr–N bond lengths are 2.31 Å. Ta4+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ta–N bond lengths are 2.21 Å. N3- is bonded to three equivalent Zr2+ and three equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NZr3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗