Crystal structure analysis from powder diffraction data
Abstract
Careful experimental techniques, especially with synchrotron radiation, give well-resolved diffraction patterns. Remaining overlapping peaks can be separated by profile analysis and profile fitting. The mathematical formalism is given. The derived parameters are: peak positions for lattice constants, integrated intensities for crystal structure work and half-width for line broadening analysis. Crystal structure refinements with the powder least-squares program POWLS yield R factors routinely around R = 1.5% and as low as R = 0.6%. For actual structure analysis Fourier maps have been calculated in the case of the orthorhombic olivine analogue Mg2GeO4. Another non-trivial example concerns CeO2, where chemical bonding features are derived. From an analysis of anomalous dispersion in Yb2O3 the correction terms f′ have been derived as a function of energy for four wavelengths measured close to the L-absorption edge of Yb.
Articles in the same Issue
- Limits of isomorphous substitution of CnH2n + 2 chains in paraffins as a function of temperature
- Crystal structure analysis from powder diffraction data
- Intensitätsstatistik für Strukturen mit Überstruktureffekten
- Crystal and molecular structure of 10-methoxy-8, 8-dimethyl 2H,8H-benzo (1,2-b:5,4-b′-dipyron-2-one) (Luvangetin)
- Crystal structure of a complex of glycine with zinc chloride
- Ratio image seeking with multiple-wavelength X-ray diffraction data
- Verfeinerung der Kristallstruktur von Anthophyllit vom Ochsenkogel/Gleinalpe, Österreich
- Präzisionsbestimmung des Skalierungsfaktors für Relativwerte von Strukturamplituden mit Messung von Absolutintensitäten an Pulverpräparaten
- The X-ray revised stereochemistry of the hydroperoxide of atractyligenin
- Crystal structures of N-benzylcarbonyl-α-aminoisobutyric acid mono- and tripeptide methyl ester derivatives
- The crystal structure of U4Ni5Al18
- The crystal structure of Cs2Nd(N3)5
- The crystal structure of Tl5Te3 and its relationship to the Cr5B3 type
- A phosphorous ylide with a secondary P…O bond. The crystal structure of a-[6-furazano][3,4-b]-quinoxalinyl-a-carbethoxymethylenetriphenylphosphorane(butene-2,3,4-dimethylhexene-3)solvate
- New data for 2-thiophenecarboxylic acid
- Elastic and thermoelastic properties of twelve adducts of betaine, (CH3)3NCH2COO, with H2O, HCl, HBr, HI, HNO3, H2SO4, H3PO3, H3PO4, 1,4-toluene sulfonic acid, MnCl2 and KBr
Articles in the same Issue
- Limits of isomorphous substitution of CnH2n + 2 chains in paraffins as a function of temperature
- Crystal structure analysis from powder diffraction data
- Intensitätsstatistik für Strukturen mit Überstruktureffekten
- Crystal and molecular structure of 10-methoxy-8, 8-dimethyl 2H,8H-benzo (1,2-b:5,4-b′-dipyron-2-one) (Luvangetin)
- Crystal structure of a complex of glycine with zinc chloride
- Ratio image seeking with multiple-wavelength X-ray diffraction data
- Verfeinerung der Kristallstruktur von Anthophyllit vom Ochsenkogel/Gleinalpe, Österreich
- Präzisionsbestimmung des Skalierungsfaktors für Relativwerte von Strukturamplituden mit Messung von Absolutintensitäten an Pulverpräparaten
- The X-ray revised stereochemistry of the hydroperoxide of atractyligenin
- Crystal structures of N-benzylcarbonyl-α-aminoisobutyric acid mono- and tripeptide methyl ester derivatives
- The crystal structure of U4Ni5Al18
- The crystal structure of Cs2Nd(N3)5
- The crystal structure of Tl5Te3 and its relationship to the Cr5B3 type
- A phosphorous ylide with a secondary P…O bond. The crystal structure of a-[6-furazano][3,4-b]-quinoxalinyl-a-carbethoxymethylenetriphenylphosphorane(butene-2,3,4-dimethylhexene-3)solvate
- New data for 2-thiophenecarboxylic acid
- Elastic and thermoelastic properties of twelve adducts of betaine, (CH3)3NCH2COO, with H2O, HCl, HBr, HI, HNO3, H2SO4, H3PO3, H3PO4, 1,4-toluene sulfonic acid, MnCl2 and KBr
