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DOE OSTI · 1744209

Materials Data on BaNaH6Ir by Materials Project

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Abstract

NaBaIrH6 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four sodium molecules and one BaIrH6 framework. In the BaIrH6 framework, Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with twelve equivalent BaH12 cuboctahedra and faces with four equivalent IrH6 octahedra. All Ba–H bond lengths are 2.79 Å. Ir3+ is bonded to six equivalent H1- atoms to form IrH6 octahedra that share faces with four equivalent BaH12 cuboctahedra. All Ir–H bond lengths are 1.69 Å. H1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ir3+ atom.

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36 MATERIALS SCIENCEBa-H-Ir-NaBaNaH6Ircrystal structure

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2020-05-09. Materials Data on BaNaH6Ir by Materials Project. https://doi.org/10.17188/1744209

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