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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfZnN2 by Materials Project

HfZnN2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with six equivalent ZnN4 tetrahedra, edges with six equivalent HfN6 octahedra, and edges with three equivalent ZnN4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.31 Å) Hf–N bond lengths. Zn2+ is bonded to four N3- atoms to form distorted ZnN4 tetrahedra that share corners with six equivalent HfN6 octahedra, corners with six equivalent ZnN4 tetrahedra, and edges with three equivalent HfN6 octahedra. The corner-sharing octahedra tilt angles range from 6–63°. There are one shorter (1.95 Å) and three longer (2.16 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Hf4+ and one Zn2+ atom to form NHf3Zn tetrahedra that share corners with six equivalent NHf3Zn3 octahedra, corners with six equivalent NHf3Zn tetrahedra, and edges with three equivalent NHf3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. In the second N3- site, N3- is bonded to three equivalent Hf4+ and three equivalent Zn2+ atoms to form NHf3Zn3 octahedra that share corners with six equivalent NHf3Zn tetrahedra, edges with six equivalent NHf3Zn3 octahedra, and edges with three equivalent NHf3Zn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3ZnN by Materials Project

Hf3ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted L-shaped geometry to three equivalent Zn and two equivalent N atoms. There are two shorter (2.83 Å) and one longer (2.93 Å) Hf–Zn bond lengths. Both Hf–N bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent N atoms. Both Hf–Zn bond lengths are 2.81 Å. Both Hf–N bond lengths are 2.27 Å. Zn is bonded in a 9-coordinate geometry to eight Hf atoms. N is bonded to six Hf atoms to form a mixture of corner and edge-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 26°.

36 MATERIALS SCIENCE↗