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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(CuN)2 by Materials Project

Ca(CuN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(CuN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.41 Å. Cu2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.81 Å. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CuN2 by Materials Project

Ca2CuN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.52 Å. Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.87–2.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cu2+ atom to form a mixture of corner and edge-sharing NCa5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°.

36 MATERIALS SCIENCE↗