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DOE OSTI2020

Materials Data on Ba2ZnN2 by Materials Project

Ba2ZnN2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing BaN5 square pyramids. There are one shorter (2.65 Å) and four longer (2.99 Å) Ba–N bond lengths. Zn2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Zn–N bond lengths are 1.85 Å. N3- is bonded to five equivalent Ba2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing NBa5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba(ZnN)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗