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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf3Zn3N by Materials Project

Hf3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent N atoms. There are two shorter (2.86 Å) and four longer (3.13 Å) Hf–Zn bond lengths. Both Hf–N bond lengths are 2.25 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Hf and six Zn atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with nine ZnHf6Zn6 cuboctahedra, corners with three equivalent NHf6 octahedra, faces with thirteen ZnHf6Zn6 cuboctahedra, and faces with three equivalent NHf6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.60 Å) and three longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, edges with six equivalent NHf6 octahedra, and faces with fourteen ZnHf6Zn6 cuboctahedra. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, corners with six equivalent NHf6 octahedra, edges with six equivalent ZnHf6Zn6 cuboctahedra, and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 37°.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

Materials Data on Hf6Zn6N by Materials Project

Hf6Zn6N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a single-bond geometry to six Zn and one N atom. There are two shorter (2.85 Å) and four longer (3.07 Å) Hf–Zn bond lengths. The Hf–N bond length is 2.27 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six equivalent Hf and six Zn atoms. There are three shorter (2.59 Å) and three longer (2.79 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent NHf6 octahedra and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with twelve equivalent ZnHf6Zn6 cuboctahedra.

36 MATERIALS SCIENCE↗