Structure and Hydrogen Bonding in CaSiD1+ x: Issues About Covalent Bonding

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Engineering
Materials Science and Engineering
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Wu, Hui
Zhou, Wei
Udovic, Terrence J.
Rush, John J.
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We report here our high-resolution neutron powder diffraction and neutron vibrational spectroscopy study of CaSiD1+x along with first-principles calculations, which reveal the deuterium structural arrangements and bonding in this novel alloy hydride. Both the structural and spectroscopic results show that, for x > 0, D atoms start occupying a Ca3Si interstitial site. The corresponding Si-D bond length is determined to be 1.82 Å, fully 0.24 Å larger than predicted by theory. Thus, our neutron measurements are at odds with the strongly covalent Si-H bonding in CaSiH1+x that such calculations suggest, a result which may have implications for a number of ongoing studies of metal-hydrogen systems destabilized by Si alloying.

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2006-12-07
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Suggested Citation: Wu, H., Zhou, W. Udovic, T.J., Rush, J.J. and Yildirim, T. (2006). Structure and hydrogen bonding in CaSiD1+x: Issues about covalent bonding. Physical Review B 74, 224101. © 2006 American Physical Society http://dx.doi.org/10.1103/PhysREvB.74.224101
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