Synthesis and crystal structure of a series of incommensurately modulated composite oxohalide compounds

Summary, in English

Transparent, needle-like single crystals of the isostructural compounds [Sb4O7+3 delta X4][Zn-3](1+delta) = CL Br, I) delta approximate to 0.2 were obtained from chemical reactions in evacuated and sealed silica tubes. First, the average structure was solved in P211n but the model refined poorly and a lowering of the symmetry to the 3 + 1 dimensional space group P2(1)(alpha 0 gamma)0 gave a significantly better fit to the data. This model used second order positional modulations for all the atoms. Whereas Sb, Cl (Br, I) and most 0 positions were well behaved, there was a mismatch with Zn that was better described in a sub-cell, thus yielding a composite structure. The composite nature of the structure leads to a charge imbalance that is compensated by oxygen vacancies.

• Author: Iwan Zimmermann; Alexis Corgnet; Mats Johnsson; Sven Lidin
• Department/s: Centre for Analysis and Synthesis
• Publishing year: 2014
• Language: English
• Pages: 15812-15817
• Publication/Series: Dalton Transactions
• Volume: 43
• Issue: 42
• Links: http://dx.doi.org/10.1039/c4dt02084g
• Document type: Journal article
• Publisher: Royal Society of Chemistry
• Topic: Chemical Sciences
• Status: Published
• ISBN/ISSN/Other: ISSN: 1477-9234