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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf2TaN3 by Materials Project

Hf2TaN3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded to six equivalent N atoms to form a mixture of distorted face, edge, and corner-sharing HfN6 pentagonal pyramids. All Hf–N bond lengths are 2.16 Å. Ta is bonded in a hexagonal planar geometry to six equivalent N atoms. All Ta–N bond lengths are 2.67 Å. N is bonded to four equivalent Hf and two equivalent Ta atoms to form a mixture of face, edge, and corner-sharing NHf4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTa2N3 by Materials Project

HfTa2N3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded in a hexagonal planar geometry to six equivalent N atoms. All Hf–N bond lengths are 2.63 Å. Ta is bonded to six equivalent N atoms to form a mixture of distorted face, edge, and corner-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.13 Å. N is bonded to two equivalent Hf and four equivalent Ta atoms to form a mixture of face, edge, and corner-sharing NHf2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTaN2 by Materials Project

HfTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded to six equivalent N atoms to form HfN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–N bond lengths are 2.23 Å. Ta is bonded to six equivalent N atoms to form TaN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.24 Å. N is bonded to three equivalent Hf and three equivalent Ta atoms to form a mixture of corner and edge-sharing NHf3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗