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DOE OSTI · 1199692

Materials Data on NaMgH3 by Materials Project

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Abstract

NaMgH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.29–2.69 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Mg–H bond lengths are 1.97 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to three equivalent Na1+ and two equivalent Mg2+ atoms. In the second H1- site, H1- is bonded to two equivalent Na1+ and two equivalent Mg2+ atoms to form distorted corner-sharing HNa2Mg2 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureH-Mg-NaNaMgH3

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2020-07-14. Materials Data on NaMgH3 by Materials Project. https://doi.org/10.17188/1199692

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