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Abstract
Ca 4Mg 4Fe 3H 22 and its deuteride were synthesized by reaction of binary CaMg with iron wire at 500–530 °C and 100–155 bar hydrogen (deuterium) pressure. The cubic structure was established from X-ray single-crystal and neutron powder diffraction: space group P43 m, a=6.7151(6)Å (hydride) and 6.7016(4) Å (deuteride) at 295 K. It contains three types of deuterium atoms: two surrounding iron octahedrally with bond distances [Fe–4D1] = 1.583(3) A ̊ and [Fe–2D2] =1.562(5) A ̊ , and one situated in a tetrahedral hole formed by one magnesium and three calcium atoms with bond distances [Mg–D3] =1.808(7) A ̊ and [Ca–D3] = 2.388(9) A ̊ .
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