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DOE OSTI · 1740150

Materials Data on CaNCl3 by Materials Project

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Abstract

CaNCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Ca–Cl bond distances ranging from 2.61–2.93 Å. N1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.79 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.

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36 MATERIALS SCIENCECa-Cl-NCaNCl3crystal structure

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2020-05-02. Materials Data on CaNCl3 by Materials Project. https://doi.org/10.17188/1740150

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