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DOE OSTI · 1655285

Materials Data on LiCa2CuN2 by Materials Project

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Abstract

LiCa2CuN2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.89 Å. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.50 Å. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.86 Å. N3- is bonded to one Li1+, four equivalent Ca2+, and one Cu1+ atom to form a mixture of edge and corner-sharing NLiCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

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36 MATERIALS SCIENCECa-Cu-Li-Ncrystal structureLiCa2CuN2

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2020-05-09. Materials Data on LiCa2CuN2 by Materials Project. https://doi.org/10.17188/1655285

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