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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn3N2 by Materials Project

Zn3N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.05–2.21 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.06–2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zn2+ atoms to form NZn5 trigonal bipyramids that share corners with six equivalent NZn6 octahedra and corners with six equivalent NZn5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–67°. In the second N3- site, N3- is bonded to six Zn2+ atoms to form distorted NZn6 octahedra that share corners with six equivalent NZn5 trigonal bipyramids and edges with six equivalent NZn6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3N2 by Materials Project

Zn3N2 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 2.02–2.32 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to six equivalent Zn2+ atoms. In the second N3- site, N3- is bonded in a distorted octahedral geometry to six equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnN by Materials Project

ZnN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn2+ is bonded in a body-centered cubic geometry to eight equivalent N2- atoms. All Zn–N bond lengths are 2.35 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnN by Materials Project

ZnN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent N2- atoms to form a mixture of corner and edge-sharing ZnN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–N bond lengths are 2.16 Å. N2- is bonded to six equivalent Zn2+ atoms to form a mixture of corner and edge-sharing NZn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnN by Materials Project

ZnN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent N2- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 1.99 Å. N2- is bonded to four equivalent Zn2+ atoms to form corner-sharing NZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnN6 by Materials Project

ZnN6 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Zn2+ is bonded to four N+0.33- atoms to form corner-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 1.99–2.06 Å. There are eight inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.15 Å. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the seventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.15 Å. In the eighth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom.

36 MATERIALS SCIENCE↗