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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on Cs2ZnFe(CN)6 by Materials Project

FeCs2Zn(CN)6 crystallizes in the cubic P4_232 space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Zn(CN)6 framework. In the Cs2Zn(CN)6 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve CsN12 cuboctahedra, faces with six CsN12 cuboctahedra, and faces with four equivalent ZnN6 octahedra. There are a spread of Cs–N bond distances ranging from 3.71–3.74 Å. In the second Cs1+ site, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent ZnN6 octahedra. All Cs–N bond lengths are 3.73 Å. Zn2+ is bonded to six equivalent N3- atoms to form ZnN6 octahedra that share faces with eight CsN12 cuboctahedra. All Zn–N bond lengths are 2.16 Å. C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four Cs1+, one Zn2+, and one C+1.83+ atom.

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↗