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DOE OSTI · 1687207

Materials Data on LiCa2FeN2 by Materials Project

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Abstract

LiCa2FeN2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 1.95 Å. Ca is bonded to four equivalent N atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.53 Å. Fe is bonded in a linear geometry to two equivalent N atoms. Both Fe–N bond lengths are 1.83 Å. N is bonded to one Li, four equivalent Ca, and one Fe atom to form a mixture of edge and corner-sharing NLiCa4Fe octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

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36 MATERIALS SCIENCECa-Fe-Li-Ncrystal structureLiCa2FeN2

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2020-05-02. Materials Data on LiCa2FeN2 by Materials Project. https://doi.org/10.17188/1687207

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