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- W2234851624 abstract "The structures of the isomorphous Zr/sub 2/Br/sub 2/D and Zr/sub 2/Br/sub 2/H have been solved and refined by using Rietveld techniques on pulsed neutron diffraction data obtained from the powdered samples at 14 K (C2/m, a = 19.437 (3) A, b = 3.5253 (4) A, c = 5.9036 (6) A, ..beta.. = 100.98 (1)/sup 0/, R(profile)/R(expected) = 2.44 for the deuteride). The structure consists of layers sequenced Br-Zr-H-H-Zr-Br and arranged such that hydride lies in zigzag chains of distorted metal tetrahedra (or butterflies) (d(Zr-D) = 2.03-2.20 A; d(D-D) = 2.93 A). The structure is intermediate between ZrBr (ccp) and ZrBrH (hcp heavy atoms, double H in trigonal-antiprismatic interstices) and can be generated by concerted intraslab slippage from either. The hemihydride effectively retains most of the strong Zr-Zr bonding of the ZrBr parent while tetrahedral bonding of hydrogen to metal is gained that is absent in ZrBrH. The energetics associated with the contrasting structures of YClH/sub x/ (ZrBr type) and ZrBrH are considered in terms of the results of extended-Hueckel band calculations. 25 references, 7 figures, 3 tables." @default.
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- W2234851624 date "1986-12-01" @default.
- W2234851624 modified "2023-10-09" @default.
- W2234851624 title "Structure of the intermediate zirconium bromide hydride (Zr2Br2H) by neutron diffraction and its structural and bonding relationships to other phases" @default.
- W2234851624 doi "https://doi.org/10.1021/ic00246a024" @default.
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