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FOX, `free objects for crystallography': a modular approach to ab initio structure determination from powder diffraction
A new program has been developed for ab initio crystal structure determination from powder diffraction data (X-ray and neutron). It uses global-optimization algorithms to solve the structure by…
A better FOX: using flexible modelling and maximum likelihood to improve direct-space ab initio structure determination from powder diffraction
By using Maximum Likelihood principles, it is shown that incorporating the fact that the model is approximate in the χ2 evaluation can improve the algorithm convergence towards the structure solution.
Rietveld refinement for indium nitride in the 105–295 K range
Results of Rietveld refinement for indium nitride data collected in the temperature range 105–295 K are presented. Acicular microcrystals of indium nitride prepared by reaction of liquid indium with…
Metal borohydrides and derivatives - synthesis, structure and properties.
It is demonstrated that there is still room for discovering new combinations of light elements including boron and hydrogen, leading to complex hydrides with extreme flexibility in composition, structure and properties, as well as new synthetic strategies along with structural, physical and chemical properties.
LiSc(BH4)4: a novel salt of Li+ and discrete Sc(BH4)4(-) complex anions.
The local structure of the Sc(BH4)4(-) complex is refined as a distorted form of the theoretical structure, and the Li ions are found to be disordered along the z axis.
The crystal chemistry of inorganic metal borohydrides and their relation to metal oxides.
- R. Černý, P. Schouwink
- Chemistry, Materials ScienceActa crystallographica Section B, Structural…
- 1 December 2015
This review on crystal chemistry of borohydrides and their similarity to oxides is a contribution which should serve materials engineers as a roadmap to design new materials, synthetic chemists in their search for promising compounds to be prepared, and materials scientists in understanding the properties of novel materials.
Lithium boro-hydride LiBH4
Photoelectrochemical oxidation of water at transparent ferric oxide film electrodes.
- Chantal Jorand Sartoretti, B. Alexander, R. Solarska, I. Rutkowska, J. Augustynski, R. Černý
- ChemistryThe journal of physical chemistry. B
- 24 June 2005
A full investigation into the effects that modifications of the spray-pyrolysis method, such as the addition of dopants or structure-directing agents and changes in precursor species or carrier solvent, have on the performance of the photoanodes has been realized.
Lightest borohydride probed by synchrotron X-ray diffraction: Experiment calls for a new theoretical revision
A combination of synchrotron X-ray diffraction techniques have been applied to resolve ambiguities between experimental and theoretical studies of LiBH4 and to reveal its complex structural evolution…
The intermetallic compound Mg21Zn25.
The crystal structure of the intermetallic compound henicosamagnesium pentacosazinc, Mg(21)Zn(25), has been determined by single-crystal X-ray diffraction. It is isomorphous with Zr(21)Re(25) and…