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DOE OSTI · 1275068

Materials Data on Ca5(CoN2)2 by Materials Project

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Abstract

Ca5(CoN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.63 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.80 Å. N3- is bonded to five Ca2+ and one Co1+ atom to form a mixture of distorted edge and corner-sharing NCa5Co octahedra. The corner-sharing octahedra tilt angles range from 2–23°.

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36 MATERIALS SCIENCECa-Co-NCa5(CoN2)2crystal structure

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2020-07-15. Materials Data on Ca5(CoN2)2 by Materials Project. https://doi.org/10.17188/1275068

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