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Crystal Structure of BaNb6.3(1)Ti3.6(1)O16 containing Nb6O12, fused Ti3O13 Clusters and Ti3O10 Units
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry, Inorganic Chemistry.
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry, Structural Chemistry.
2000 (English)In: Zeitschrift für Anorganische und Allgemeines Chemie, ISSN 0044-2313, E-ISSN 1521-3749, Vol. 626, no 1, 160-172 p.Article in journal (Refereed) Published
Abstract [en]

A new phase, BaNb6.3(1)Ti3.6(1)O16, has been synthesised. Electron diffraction studies indicate an hexagonal substructure with unit cell parameters a ≈ 8.9 Å and c ≈ 9.5 Å. In some of the ED patterns superstructure reflections are present, indicating a supercell with a = √3 · asub and c = csub. However, X-ray single-crystal diffraction studies of a crystallite yielding reflections corresponding to the supercell revealed it to be monoclinic, with the unit cell parameters a = 26.811(2) Å, b = 15.4798(2) Å, c = 9.414(2) Å, β = γ = 90° and α = 90.0(3)°. The average crystal structure was refined, using the subcell with a = 8.937(2) Å, b = 15.479(2) Å, c = 9.414(2) Å, β = γ = 90° and α = 90.0(3)°, space group Cm11, and Z = 4, to RI = 3.24% and RwI = 3.44%. The structure can be described as an hexagonal close packing layers of Nb6 octahedra, Ba, and O atoms (A1, A2) and layers of O atoms (B1, B2), appearing in the packing sequence: A1B1A2B2. The Nb6 octahedra are found in isolated Nb6O12O6 clusters, and the Ti atoms in Ti3O13 and Ti3O10 units in octahedral and tetrahedral voids formed by O atoms, respectively. The Ti positions were found to be only partly occupied. Microanalysis indicates that some Nb atoms are located in the Ti3 triangles. A model is presented that interprets these not fully occupied Ti3 triangles as a result of a superimposing of three different structures. Two of these consist of two fused Ti3O13 units, forming an Ti6O19 unit, and a Ti3O10 unit, while the third consists of alternating Ti3O13 units.

Place, publisher, year, edition, pages
2000. Vol. 626, no 1, 160-172 p.
Keyword [en]
cluster compounds, layered compound, niobium, titanium
National Category
Inorganic Chemistry
Research subject
Inorganic Chemistry
URN: urn:nbn:se:su:diva-43879DOI: 10.1002/(SICI)1521-3749(200001)626:1<160::AID-ZAAC160>3.0.CO;2-WISI: 000084830700027OAI: diva2:371577
Available from: 2010-11-21 Created: 2010-10-29 Last updated: 2013-10-30Bibliographically approved

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