Frontiers between crystal structure prediction and determination by powder diffractometry

Bail, A. Le

doi:10.1154/1.2903488

Cited by 14 publications

(16 citation statements)

References 43 publications

(43 reference statements)

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“…After performing Pawley refinement, the most reasonable space group was obtained (Supplementary Table 2). Then, the Le Bail method 57 was applied for intensity extraction with the EdPCR program. The initial structure was solved by a charge-flipping algorithm 58 .…”

Section: Methodsmentioning

confidence: 99%

A zeolitic vanadotungstate family with structural diversity and ultrahigh porosity for catalysis

et al. 2018

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Design of the structure and composition of crystalline microporous inorganic oxides is of great importance in catalysis. Developing new zeolites is one approach towards this design because of the tunable pore system and high thermal stability. Zeolites are limited to main group elements, which limits their applications in redox catalysis. Another promising choice is zeolitic transition metal oxides providing both porosity and redox activity, thereby further expanding the diversity of porous materials. However, the examples of zeolitic transition metal oxides are rare. Here, we report a new class of zeolitic vanadotungstates with tunable frameworks exhibiting a large porosity and redox activity. The assembly of [W4O16]8− units with VO2+ forms two isomeric porous frameworks. Owing to the complex redox properties and open porosity, the vanadotungstates efficiently catalyse the selective reduction of NO by NH3. This finding provides an opportunity for design and synthesis of inorganic multifunctional materials for future catalytic applications.

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Section: Methodsmentioning

confidence: 99%

A zeolitic vanadotungstate family with structural diversity and ultrahigh porosity for catalysis

et al. 2018

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“…After performing Pawley refinement, the most reasonable space group was obtained. Then, the Le Bail method 44 was applied for intensity extraction with the EdPCR program. The initial structure was solved by a charge-flipping algorithm 45 .…”

Section: Methodsmentioning

confidence: 99%

Ultrathin inorganic molecular nanowire based on polyoxometalates

et al. 2015

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The development of metal oxide-based molecular wires is important for fundamental research and potential practical applications. However, examples of these materials are rare. Here we report an all-inorganic transition metal oxide molecular wire prepared by disassembly of larger crystals. The wires are comprised of molybdenum(VI) with either tellurium(IV) or selenium(IV): {(NH4)2[XMo6O21]}n (X=tellurium(IV) or selenium(IV)). The ultrathin molecular nanowires with widths of 1.2 nm grow to micrometre-scale crystals and are characterized by single-crystal X-ray analysis, Rietveld analysis, scanning electron microscopy, X-ray photoelectron spectroscopy, ultraviolet–visible spectroscopy, thermal analysis and elemental analysis. The crystals can be disassembled into individual molecular wires through cation exchange and subsequent ultrasound treatment, as visualized by atomic force microscopy and transmission electron microscopy. The ultrathin molecular wire-based material exhibits high activity as an acid catalyst, and the band gap of the molecular wire-based crystal is tunable by heat treatment.

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“…In February 2007, a massive PCOD update boosted the number of entries to more than 60 000, with the help of the GRINSP software (Le Bail, 2005) for crystal structure prediction. At the same time, using the PCOD data, the Predicted Powder Diffraction Database (P2D2; Le Bail, 2008) was created, which provides identification by a search-match procedure similar to that of the Powder Diffraction File (Kabekkodu et al, 2002).…”

Section: Introductionmentioning

confidence: 99%

Crystallography Open Database – an open-access collection of crystal structures

Gražulis¹,

et al. 2009

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The Crystallography Open Database (COD), which is a project that aims to gather all available inorganic, metal-organic and small organic molecule structural data in one database, is described. The database adopts an openaccess model. The COD currently contains 80 000 entries in crystallographic information file format, with nearly full coverage of the International Union of Crystallography publications, and is growing in size and quality.

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Frontiers between crystal structure prediction and determination by powder diffractometry

Cited by 14 publications

References 43 publications

A zeolitic vanadotungstate family with structural diversity and ultrahigh porosity for catalysis

A zeolitic vanadotungstate family with structural diversity and ultrahigh porosity for catalysis

Ultrathin inorganic molecular nanowire based on polyoxometalates

Crystallography Open Database – an open-access collection of crystal structures

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