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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaNiN by Materials Project

CaNiN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.51 Å. Ni1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.78 Å. N3- is bonded to four equivalent Ca2+ and two equivalent Ni1+ atoms to form a mixture of edge and corner-sharing NCa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiN)2 by Materials Project

Ca(NiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(NiN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form distorted corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.43 Å. Ni2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.73 Å. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗