Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction

Bail, A. Le; Duroy, H.; Fourquet, J.L.

doi:10.1016/0025-5408(88)90019-0

Cited by 2,501 publications

(1,820 citation statements)

References 15 publications

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“…Diamond reflections were masked and excluded from the integration. Le Bail [17] refinements were performed with the programs GSAS [18] and EXPGUI [19]. The background was interpolated with a shifted Chebyshev function between manually defined points.…”

Section: Methodsmentioning

confidence: 99%

High-pressure phases of SF6 up to 32GPa from X-ray diffraction and Raman spectroscopy

Rademacher

Friedrich

Morgenroth

et al. 2015

Journal of Physics and Chemistry of Solids

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X-ray diffraction and Raman spectroscopy were employed to study the phase diagram of SF 6 at pressures up to 32 GPa. The known phase transformation of SF 6 phase I to phase II at around 2 GPa was confirmed. Discontinuities in the pressure dependence of the Raman frequencies and positions of X-ray reflections indicate further phase transitions at 10(1) and 19(1) GPa.The crystal structures of phases I and II were determined using single crystal X-ray diffraction. The structure of phase I corresponds to the "plastic" body-centred cubic low-temperature structure and the structure of phase II to the ordered monoclinic low-temperature structure. The bulk moduli of phase I and II were determined to be B 0,I = 6.3(2) GPa with B ′ I = 4 (fixed) and B 0,II = 8.5(8) GPa with B ′ II = 7.4(9), respectively. The linear compressibilities of phase II showed a slight anisotropy, which can be rationalised by consideration of the packing of the SF 6 molecules.

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Section: Methodsmentioning

confidence: 99%

High-pressure phases of SF6 up to 32GPa from X-ray diffraction and Raman spectroscopy

Rademacher

Friedrich

Morgenroth

et al. 2015

Journal of Physics and Chemistry of Solids

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“…The use of Le Bail method [15] to obtain polymer structural information is not very common due to the large overlapped peaks on diffractograms. Nevertheless it has been used to characterize some polymeric materials [16][17][18][19][20].…”

Section: Le Bail Methodsmentioning

confidence: 99%

Rigid and semi rigid polyurethane resins: A structural investigation using DMA, SAXS and Le Bail method

Trovati

Sanches

Souza

et al. 2014

Journal of Molecular Structure

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“…The manganese in its four oxidation states is stable in a neutral environment which is undoubtedly formed during process of ammonia blowing. We have performed whole pattern fitting including both components of the mixture using LeBail method [15] and FULLPROF [16] software in order to obtain lattice constants parameters. The lattice parameter a = 11.5729 Å was obtained for chlorate(VII) hexaamminemanganese(II).…”

Section: Resultsmentioning

confidence: 99%

Thermal properties of polycrystalline [Mn(NH3)6](ClO4)2

Hetmańczyk

Migdał-Mikuli

et al. 2014

J Therm Anal Calorim

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The X-ray powder diffraction (XRPD) pattern of [Mn(NH 3 ) 6 ](ClO 4 ) 2 at room temperature can be indexed in the regular (cubic) system (Fm3m space group) with lattice cell parameter a = 11.5729 Å and with four molecules per unit cell. The XRPD pattern at 100 K is evidently different, and it indicates lowering of the crystal structure. One phase transition at T h C1 = 143.5 K (on heating) and at T c C1 = 137.6 K (on cooling) was detected by DSC for [Mn(NH 3 ) 6 ](ClO 4 ) 2 in the range of 120-300 K. The following thermodynamic parameters for phase I $ phase II transition were obtained: DH = 3.1 ± 0.2 kJ mol -1 and DS = 21.6 ± 0.3 J mol -1 K -1 . The large value of entropy changes (DS) indicates considerable configurational disorder in the high temperature phase. The presence of 5.9 K hysteresis of the phase transition temperature at T C and sharpness of the heat flow anomaly attest that the detected phase transition is of the first-order type. Appearing of the two new bands (splitting of d s (HNH)F 1u mode) in FT-MIR spectra at the vicinity of 1200 cm -1 suggests that the phase transition undergoes a change of the crystal structure.

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Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction

Cited by 2,501 publications

References 15 publications

High-pressure phases of SF6 up to 32GPa from X-ray diffraction and Raman spectroscopy

High-pressure phases of SF6 up to 32GPa from X-ray diffraction and Raman spectroscopy

Rigid and semi rigid polyurethane resins: A structural investigation using DMA, SAXS and Le Bail method

Thermal properties of polycrystalline [Mn(NH3)6](ClO4)2

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