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

Zimmermann, Iwan; Corgnet, Alexis; Johnsson, Mats and Lidin, Sven LU (2014) In Dalton Transactions 43(42). p.15812-15817
Abstract
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... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Dalton Transactions
volume
43
issue
42
pages
15812 - 15817
publisher
Royal Society of Chemistry
external identifiers
  • wos:000343958900019
  • scopus:84908361031
ISSN
1477-9234
DOI
10.1039/c4dt02084g
language
English
LU publication?
yes
id
88259f19-f542-4f0e-9e15-5d238a0c4359 (old id 4875001)
date added to LUP
2014-12-30 15:22:44
date last changed
2017-01-01 03:54:51
@article{88259f19-f542-4f0e-9e15-5d238a0c4359,
  abstract     = {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       = {Zimmermann, Iwan and Corgnet, Alexis and Johnsson, Mats and Lidin, Sven},
  issn         = {1477-9234},
  language     = {eng},
  number       = {42},
  pages        = {15812--15817},
  publisher    = {Royal Society of Chemistry},
  series       = {Dalton Transactions},
  title        = {Synthesis and crystal structure of a series of incommensurately modulated composite oxohalide compounds},
  url          = {http://dx.doi.org/10.1039/c4dt02084g},
  volume       = {43},
  year         = {2014},
}