Acta Crystallographica Section B

Structural Science

Volume 62, Part 6 (December 2006)

research papers

Acta Cryst. (2006). B62, 972-978 [ doi:10.1107/S010876810603028X ]

The crystal structure of Zr₂NiD_4.5

M. H. Sørby, A. E. Gunnæs, O. M. Løvvik, H. W. Brinks, H. Fjellvåg and B. C. Hauback

Abstract: The crystal structure of Zr₂NiD_4.5 has been determined by a combination of synchrotron radiation powder X-ray diffraction, electron diffraction and powder neutron diffraction data. Deuterium ordering results in a triclinic supercell given by a_super = 6.81560 (7), b_super = 8.85137 (9), c_super = 8.88007 (10) Å, [alpha] _super = 79.8337 (8), [beta] _super = 90.0987 (9), [gamma] _super = 90.3634 (9)°, which relates to the non-super unit cell as a_super = -a, b_super = -b - c, c_super = -b + c. The centrosymmetric and fully ordered deuterium sublattice was determined by simulated annealing and Rietveld refinement. Deuterium was found to occupy three types of tetrahedral sites: two that are coordinated by four Zr atoms and one that is coordinated by three Zr atoms and one Ni atom. All D-D distances are longer than 2 Å. The feasibility of the crystal structure was supported by density functional theory calculations.

Keywords: metal deuterides; powder neutron diffraction; electron diffraction; powder synchrotron diffraction; deuterium site preferences.


	Rietveld powder data file (CIF format) (211.2 kbytes) [ doi:10.1107/S010876810603028X/lm5003sup2.rtv ] Contains datablock profile1

	Rietveld powder data file (CIF format) (88.8 kbytes) [ doi:10.1107/S010876810603028X/lm5003sup3.rtv ] Contains datablock profile1

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