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Crystal Structure of BaNb0.9S3
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
2001 (English)In: Crystallography Reports, ISSN 1063-7745, Vol. 46, no 3, 373-376 p.Article in journal (Refereed) Published
Abstract [en]

Single crystals of the composition BaNb[sub 0.9]S[sub 3] have been synthesized from the BaS, Nb, and S mixture and the BaCl[sub 2] flux at 900°C. The BaNb[sub 0.9]S[sub 3] structure was refined by X-ray single-crystal and electron diffraction data. The compound is crystallized in the sp. gr P6[sub 3]/mmc (z = 2) with the unit-cell parameters a = 6.839(1) Å and c = 5.745(1) Å. It was established that the cationic vacancies in the niobium positions are statistically distributed over the structure.

Place, publisher, year, edition, pages
American Institute of Physics , 2001. Vol. 46, no 3, 373-376 p.
National Category
Atom and Molecular Physics and Optics
Research subject
Chemical Physics
URN: urn:nbn:se:su:diva-23185OAI: diva2:190547
Part of urn:nbn:se:su:diva-177Available from: 2004-05-19 Created: 2004-05-19 Last updated: 2009-12-30Bibliographically approved
In thesis
1. Structural investigation of Nb-based layer sulfides
Open this publication in new window or tab >>Structural investigation of Nb-based layer sulfides
2004 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this work we have investigated the intercalation of electron-donors between NbS2 slabs in Nb-based layer sulfides.

Two series of Sr substituted Nb-based misfit sulfides belonging to the 1.5Q/1H and 1Q/1H series of misfit layer compounds have been synthesised. For large lanthanides (Ln=La, Ce), only the 1Q/1H compounds formed whereas for smaller lanthanides and yttrium, both types of phases can be obtained. The crystal structure of misfit sulfide (Pr0.55Sr0.45S)1.15NbS2 has been refined using the composite approach. In the Q-slab, Pr-atoms are partly replaced by Sr with a random distribution over one cation position. The crystal structure of misfit sulfide [(Sm1/3Sr2/3S)1.5]1.15NbS2 belonging to the 1.5Q/1H series have also been determined. The obtained results suggest a preferred occupancy of the cation positions in the slab where Sr atoms mainly occupy positions on the exterior of the slab while Sm atoms are in the center of the slab. The (La1-xSrxS)1.15NbS2 solid solution (0.1<x<0.9) has also been studied. It was found that the maximum value of Sr substitution is 40-50% and therefore, the minimal value of charge transfer to stabilize this structure type is about 0.6ē per Nb atom.

An attempt to synthesize SrxNbS2 (0.1≤x≤0.5) intercalates was made but single phases were not obtained and increasing the temperature from 1000оС to 1100оС leads to the decomposition of these intercalates. Single crystals of Sr0.22Nb1.05S2 and Sr0.23NbS2 were found and their structures were determined. The structures belong to two different types of packings with statistical distribution of Sr between layers.

A new superconducting sulfide, "EuNb2S5", was investigated by ED and HREM and its structure model consisting of Nb7S14 and (Eu3S4)2 slabs alternating along the c-axis is suggested. An attempt to suggest a model for the structure of "SrNb2S5" by means of X-ray single crystal diffraction was made. The proposed structure consists of two types of slabs: a Nb7S14 and a [Sr6(NbS4)2S] slab with niobium in tetrahedral coordination. It is shown that "SrNb2S5" and "EuNb2S5" are have similar structures.

For the first time, single crystals of the complex sulfide BaNb0.9S3 have also been studied by means of X-ray single crystal diffraction. The single crystal refinement and EDX analysis showed the existence of cation vacancies at the niobium position. BaNb0.9S3 has also been studied by ED and no superstructure was found which implies that and the vacancies are statistically distributed.

No improvement of the magnetic properties of the studied compounds was observed in comparison to NbS2.

Place, publisher, year, edition, pages
Stockholm: Institutionen för fysikalisk kemi, oorganisk kemi och strukturkemi, 2004. 116 p.
Nb-based sulfides, misfit layered, structure determination, electron diffraction
National Category
Chemical Sciences
urn:nbn:se:su:diva-177 (URN)91-7265-899-1 (ISBN)
Public defence
2004-06-10, Magnélisalen, Kemiska övningslaboratoriet, Svante Arrhenius väg 12 A, Stockholm, 13:00
Available from: 2004-05-19 Created: 2004-05-19Bibliographically approved

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