The ZrV2D6 crystal structure

We have studied by neutron powder diffraction the crystal structure of the maximum deuteride ZrV2D6 based on the cubic Laves phase ZrV2. The structure is orthorhombic, space group Pnma (No. 62), cell parameters: a=5.5738(3) Å, b=5.6996(3) Å, c=7.9942(3) Å. The arrangement of the metal atoms, Zr and...

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Published in:Journal of alloys and compounds 2003-08, Vol.356-357, p.50-53
Main Authors: Bogdanova, A.N., Irodova, A.V., Andre, G., Bouree, F.
Format: Article
Language:English
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Crystal structure
Hydrogen ordering
Intermetallic hydrides
Neutron diffraction
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container_title Journal of alloys and compounds
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creator Bogdanova, A.N.
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Andre, G.
Bouree, F.
description We have studied by neutron powder diffraction the crystal structure of the maximum deuteride ZrV2D6 based on the cubic Laves phase ZrV2. The structure is orthorhombic, space group Pnma (No. 62), cell parameters: a=5.5738(3) Å, b=5.6996(3) Å, c=7.9942(3) Å. The arrangement of the metal atoms, Zr and V, is the same as in the initial ZrV2. Three D-atoms are ordered in the tetrahedral interstices Zr+3V, and other three D-atoms are ordered in the tetrahedral interstices 2Zr+2V. Distances between the nearest-neighbour D-atoms are ∼2.1 Å. The ZrV2D6 structure can be considered as a derivative of the Spinel-type structure found earlier in ZrTi2D4. Unlike the Spinel-type structure, where four D-atoms ought to be located in Zr+3V interstices, in ZrV2D6 one of these atoms is replaced by three atoms located in the nearest 2Zr+2V interstices. The replacement differs for adjacent cells and is directed by the propagation vector k=(001).
doi_str_mv 10.1016/S0925-8388(02)01214-8
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subjects Crystal structure
Hydrogen ordering
Intermetallic hydrides
Neutron diffraction
title The ZrV2D6 crystal structure
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