Charge flipping combined with histogram matching to solve complex crystal structures from powder diffraction data

Baerlocher, Christian; McCusker, Lynne B.; Palatinus, Lukáš

doi:10.1524/zkri.2007.222.2.47

Cited by 131 publications

(114 citation statements)

References 19 publications

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“…The methods requiring the extraction of structure factor amplitudes like the reciprocal (RSM) or dual space (for example charge flipping, Baerlocher et al, 2007) methods suffer from peak overlap in a powder pattern, and are less often used, especially for ball milled samples (Č erný, 2008). Significant progress in the intensity partitioning for overlapping peaks was achieved by employing an additional parameter like temperature (anisotropic thermal expansion) or preferred orientation (see David and Shankland, 2008 for more details).…”

Section: Direct-or Reciprocal-space Method?mentioning

confidence: 99%

Complex inorganic structures from powder diffraction:case of tetrahydroborates of light metals

Černý¹,

Filinchuk

2011

Zeitschrift Für Kristallographie

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Abstract. Powder diffraction plays a central role in the characterization of light metal tetrahydroborates (borohydrides), novel boron based hydrides recognized as a potential solution for hydrogen storage. Numerous novel BH À 4 based materials have been investigated during the past few years and this class of materials has a fascinating structural chemistry. We review the powder diffraction methods, problems and solutions which are specific for these weakly diffracting and badly crystallized materials. Examples of highlights and pitfalls of the powder diffraction are given. Complex structures with as many as 55 independent atoms were fully characterized, and P-T phase diagrams accessible from in-situ powder diffraction enable understanding of these ionic crystals with important directional bonding.

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Section: Direct-or Reciprocal-space Method?mentioning

confidence: 99%

Complex inorganic structures from powder diffraction:case of tetrahydroborates of light metals

Černý¹,

Filinchuk

2011

Zeitschrift Für Kristallographie

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“…RSM, however, still remains the most general powder diffraction tool. Application of new ideas such as the Charge Flipping Algorithm [Baerlocher et al (2007)] allows the ab initio solution of any type of crystals including the modulated structures and quasicrystals without a priori knowledge of the crystal symmetry and composition.…”

Section: Direct -Or Reciprocal -Space Method?mentioning

confidence: 99%

Solving crystal structures of metal and chemical hydrides

Černý¹

2008

Zeitschrift Für Kristallographie

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Abstract. The methods of structural characterization of metal and chemical hydrides are reviewed. The existing difficulties and problems are outlined and possible solutions presented. It is shown that powder diffraction, and especially the Direct Space Method, is essential component of hydride research. Crystal structures containing as many as 55 independent atoms (including hydrogen) have been fully characterized using powder diffraction. This is of great importance, because rapid collection of powder data thanks to modern synchrotron and neutron time-offlight sources opens the possibility for fast in-situ studies, mapping of phase transitions induced by the temperature, pressure, hydrogen content, and chemical reactions. The progress in structural characterization of hydrides goes hand in hand with the progress in the powder diffraction methodology.

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“…It was not clear which mirror plane should be removed, so an independent evaluation of the symmetry was carried out by running the powder charge flipping ( pCF) algorithm 29 …”

Section: Structure Analysismentioning

confidence: 99%

Location of Ge and extra-framework species in the zeolite ITQ-24

et al. 2015

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The germanosilicate ITQ-24 (IWR framework type) was synthesized in fluoride medium using 1,3,5-tris-(1,2-dimethylimidazolium) benzene as the structure directing agent (SDA). A structure analysis of the assynthesized ITQ-24 material using synchrotron powder diffraction data and difference electron density calculations have allowed the fluoride ions and the germanium atoms to be located and the conformation of the SDA to be determined. The benzyl ring is perpendicular to the b axis with the three imidazolium moieties forming a "T-shaped" arrangement. Ge atoms replace some of the Si in the double-4-ring (d4r) and in one of the single-4-rings (s4r). The other s4r contains only Si. Fluoride ions are in the d4r units.

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Charge flipping combined with histogram matching to solve complex crystal structures from powder diffraction data

Cited by 131 publications

References 19 publications

Complex inorganic structures from powder diffraction:case of tetrahydroborates of light metals

Complex inorganic structures from powder diffraction:case of tetrahydroborates of light metals

Solving crystal structures of metal and chemical hydrides

Location of Ge and extra-framework species in the zeolite ITQ-24

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