Abstract
The title compound and its deuteride were synthesized in high yield by sintering appropriate mixtures of BaH2(BaD2), BaO and Al2O3in welded Ta containers at 1100°C under a hydrogen (deuterium) pressure of 600–700 torr. The structure was determined by a combination of single crystal X-ray and time-of-flight powder neutron diffraction means (orthorhombicPnma,Z=4,a=10.4911(9),b=8.1518(7),c=7.2399(6) Å for the deuteride). The compound contains nominal Ba2+cations, AlO5−4complex anions and H−(D−) anions. The hydride is bound in a strongly distorted barium octahedron while the tetrahedral AlO5−4anion is surrounded by eleven barium atoms in a peculiar polyhedral configuration. The HBa6octahedra are linked together by corner-sharing to form a three dimension framework with large voids defined by eight of the HBa6octahedra that are occupied by the tetrahedral AlO5−4anions. The structure is closely related in a hierarchical way to that of orthorhombic inverse perovskitic Ba3GeO.
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