Crystal structure determination of lithium diborate hydrate, LiB2O3(OH).H2O, from X-ray powder diffraction data collected with a curved position-sensitive detector

Louër, D.; Louër, M.; Touboul, M.

doi:10.1107/s0021889892004801

Cited by 28 publications

(5 citation statements)

References 6 publications

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“…The very first SDPD realized by using FULLPROF was made in this team in 1992. Citing only a few of the first SDPDs using WPPD methods and made in the range 1988–1994, one can find nine publications in the Louër’s group (Louër et al , 1992; Petit et al , 1993, 1994; Pivan et al , 1994; Pelloquin et al , 1994; Guillou et al , 1994; Gascoigne et al , 1994; Bénard et al , 1994a, b), this is a quite large contribution since, in these times, the number of SDPDs per year was small (Figure 2). These applications certainly contributed to making it more widely known that a difficult step (WPPD) was now realized more easily by using a well-distributed Rietveld computer program ( FULLPROF ).…”

Section: More Wppd Applicationsmentioning

confidence: 99%

Whole powder pattern decomposition methods and applications: A retrospection

2005

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Methods extracting fast all the peak intensities from a complete powder diffraction pattern are reviewed. The genesis of the modern whole powder pattern decomposition methods (the so-called Pawley and Le Bail methods) is detailed and their importance and domains of application are decoded from the most cited papers citing them. It is concluded that these methods represented a decisive step toward the possibility to solve more easily, if not routinely, a structure solely from a powder sample. The review enlightens the contributions from the Louër’s group during the rising years 1987–1993.

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Section: More Wppd Applicationsmentioning

confidence: 99%

Whole powder pattern decomposition methods and applications: A retrospection

2005

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“…After these early results, solutions of a variety of new structures have been reported for data collected with different instrumental configurations and sources of radiation, e.g. ZrNaH(PO 4 ) with a conventional diffractometer and CuKα 1,2 radiation (Rudolf and Clearfield 1985), Nd(OH) 2 NO 3 .H 2 O with a diffractometer using monochromatic CuKα 1 radiation (Louër and Louër 1987), α-CrPO 4 with synchrotron X-rays (Attfield, Sleight and Cheetham 1986), FeAsO 4 from TOF neutron data (Cheetham et al 1986), Al 2 Y 4 O 9 and I 2 O 4 from combined synchrotron X-ray and neutron diffraction data (Lehman et al 1987), LiB 2 O 3 (OH).H 2 O from data collected by means of a curved position sensitive detector, Debye-Scherrer geometry and CuKα 1 radiation (Louër, Louër and Touboul 1992). A partial compilation of the earlier structures to be solved from first principles from powder data has been made by Cheetham (1995).…”

Section: Historical Overviewmentioning

confidence: 99%

Powder diffraction

Langford¹,

Louër²

1996

Rep. Prog. Phys.

364

249

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The powder diffraction method, by using conventional X-ray sources, was devised independently in 1916 by Debye and Scherrer in Germany and in 1917 by Hull in the United States. The technique developed steadily and, half a century later, the 'traditional' applications, such as phase identification, the determination of accurate unit-cell dimensions and the analysis of structural imperfections, were well established. There was then a dramatic increase of interest in powder methods during the 1970s, following the introduction by Rietveld in 1967 of his powerful method for refining crystal structures from powder data. This has since been used extensively, initially by using neutron data and later with X-rays, and it was an important step towards extracting 3-dimensional structural information from 1-dimensional powder diffraction patterns, in order to study the structure of crystalline materials. Similarly, techniques which do not involve structural data have been introduced for modelling powder diffraction patterns, to extract various parameters (position, breadth, shape, etc.) which define the individual reflections. These are used in most applications of powder diffraction and are the basis of new procedures for characterizing the microstructural properties of materials. Many subsequent advances have been based on this concept and powder diffraction is now one of the most widely used techniques available to materials scientists for studying the structure and microstructure of crystalline solids. It is thus timely to review progress during the past twenty years or so.Powder data have been used for the identification of unknown materials or mixtures of phases since the late 1930s. This is achieved by comparison of experimental data with standard data in crystallographic databases. The technique has benefited substantially from the revolution in the development of storage media during the last decade and from the introduction of fast search/match algorithms. Phase identification sometimes precedes a quantitative analysis of compounds present in a sample and powder diffraction is frequently the only approach available to the analyst for this purpose. A new development in quantitative analysis is the use of the Rietveld method with multi-phase refinement.A major advance in recent years has occurred in the determination of crystal structures ab initio from powder diffraction data, in cases where suitable single crystals are not available. This is a consequence of progress made in the successive stages involved in structure solution, e.g. the development of computer-based methods for determining the crystal system, cell dimensions and symmetry (indexing) and for extracting the intensities of Bragg reflections, the introduction of high resolution instruments and the treatment of

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“…It is worth noting that strictly speaking photographic films are indeed position sensitive detector, nevertheless the name PSD is usually used for directly readable gas filled or solid state detectors. The introduction of such devices has induced large developments of DSH diffractometers (Shishiguchi et al , 1986; Plévert et al , 1989; Louër et al , 1992; Louër et al , 1995; Deniard et al , 1991; Jouanneaux et al , 1992; Evain et al , 1993; Stahl and Thomasson, 1992; Stahl, 1993; Stahl and Hanson, 1994; Christensen et al , 1995; Christensen et al , 1996) and more recently of SB setups (Stahl, 2000). Moreover, new diffractometers using bidimensional PSD which directly record the whole Debye rings are also developed, first at the synchrotron sources (Gualtieri et al , 1996; Norby, 1997) and more recently in laboratories (He and Preckwinkel, 2002).…”

Section: Description and Recent Developments Of Conventional Diffractmentioning

confidence: 99%

“…The important point is that using a convenient calibration method, the detector response can be perfectly corrected. In the beginning of the 1990s several authors and in particular the group of Louër have shown that such a diffractometer is very well suited for structural analysis through the Rietveld method (Louër et al , 1992, 1995).…”

Section: Description and Recent Developments Of Conventional Diffractmentioning

confidence: 99%

Instrumental aspects in X-ray diffraction on polycrystalline materials

et al. 2005

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The purpose of this paper is to give a rapid overview of the recent developments in the field of X-ray diffraction on polycrystalline materials from the viewpoint of the instruments. After a brief historical report, the main types of laboratory diffractometers are presented. At the end of the twentieth century the apparition of position sensitive detectors and artificial crystal monochromators have induced the conception of new diffractometer often based on old geometrical arrangements. Those modern diffractometers are described with respect to the more conventional ones. Among the experimental parameters which can characterize a given diffractometer, the instrumental resolution function and the acquisition time of the pattern are of primary importance. The different apparatus are compared with respect to those two parameters. © 2005 International Centre for Diffraction Data.

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Crystal structure determination of lithium diborate hydrate, LiB₂O₃(OH).H₂O, from X-ray powder diffraction data collected with a curved position-sensitive detector

Cited by 28 publications

References 6 publications

Whole powder pattern decomposition methods and applications: A retrospection

Whole powder pattern decomposition methods and applications: A retrospection

Powder diffraction

Instrumental aspects in X-ray diffraction on polycrystalline materials

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