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DOE OSTI · 1285127

Materials Data on MgH6(NCl)2 by Materials Project

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Abstract

Mg(NH3)2Cl2 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two Mg(NH3)2Cl2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing MgN2Cl4 octahedra. Both Mg–N bond lengths are 2.17 Å. There are two shorter (2.57 Å) and two longer (2.60 Å) Mg–Cl bond lengths. N3- is bonded to one Mg2+ and three H1+ atoms to form distorted corner-sharing NMgH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.

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36 MATERIALS SCIENCECl-H-Mg-Ncrystal structureMgH6(NCl)2

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2020-07-14. Materials Data on MgH6(NCl)2 by Materials Project. https://doi.org/10.17188/1285127

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