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DOE OSTI · 1677057

Materials Data on Ca2SnN2 by Materials Project

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Abstract

Ca2SnN2 crystallizes in the orthorhombic Cmce 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 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.70 Å. In the second 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 2.42–2.62 Å. Sn2+ is bonded in a water-like geometry to two N3- atoms. There are one shorter (2.08 Å) and one longer (2.12 Å) Sn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Sn2+ atom to form a mixture of corner and edge-sharing NCa5Sn octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the second N3- site, N3- is bonded to five Ca2+ and one Sn2+ atom to form a mixture of corner and edge-sharing NCa5Sn octahedra. The corner-sharing octahedra tilt angles range from 2–57°.

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36 MATERIALS SCIENCECa-N-SnCa2SnN2crystal structure

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2020-05-02. Materials Data on Ca2SnN2 by Materials Project. https://doi.org/10.17188/1677057

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