Reconstructions of electron density by the Maximum Entropy Method from X-ray powder diffraction data based on incomplete and complete crystal structure models: a case study of apatites with different intercalated metal atoms
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Oxana V. Magdysyuk
Abstract
In a systematic approach, the ability of the Maximum Entropy Method (MEM) for localization of missing atoms with low occupancies in the crystal structure from X-ray powder diffraction data and for reconstruction of the most probable electron density distribution of these atoms was evaluated. As a case study, the ambient-temperature crystal structures of Sr- and Ca-apatites with different intercalated metal atoms in the hexagonal channels were investigated in detail. Different combinations of F-constraints (based on the observed structure factors) and G-constraints (based on the structure factors amplitudes of overlapping reflections) were used in the MEM calculations. In particular, a combination of amplitudes of structure factors from a Le Bail fit with phases from Rietveld refinement of the incomplete structure was successfully applied for the localization of missing atoms in centrosymmetric crystal structures.
© by Oldenbourg Wissenschaftsverlag, Stuttgart, Germany
Articles in the same Issue
- Reconstructions of electron density by the Maximum Entropy Method from X-ray powder diffraction data based on incomplete and complete crystal structure models: a case study of apatites with different intercalated metal atoms
- X-ray powder diffraction investigation of the faulted crystal structure of MnH2P3O10 · 2H2O
- Exit wave reconstruction from focal series of HRTEM images, single crystal XRD and total energy studies on SbxWO3+y (x ∼ 0.11)
- TPO transfer from a rhenium(V) complex onto a salicylaldoxime-bridged complex with [MnIII3O] core
- X-ray crystal structures of solvated bisimidazole derivatives including a half-way analogous lophine-type compound
- Supramolecular isomerism in coordination polymers sustained by hydrogen bonding: bis[Zn(S2CN(Me)CH2CH2OH)2](N,N‘-bis(pyridin-3-ylmethyl)thioxalamide)
- Structures of 1-(substituted-phenyl)-4-hydroxymethyl- and -4-fluoromethyl-1,2,3-triazoles
- Crystal structure of betulinic acid-DMSO solvate
Articles in the same Issue
- Reconstructions of electron density by the Maximum Entropy Method from X-ray powder diffraction data based on incomplete and complete crystal structure models: a case study of apatites with different intercalated metal atoms
- X-ray powder diffraction investigation of the faulted crystal structure of MnH2P3O10 · 2H2O
- Exit wave reconstruction from focal series of HRTEM images, single crystal XRD and total energy studies on SbxWO3+y (x ∼ 0.11)
- TPO transfer from a rhenium(V) complex onto a salicylaldoxime-bridged complex with [MnIII3O] core
- X-ray crystal structures of solvated bisimidazole derivatives including a half-way analogous lophine-type compound
- Supramolecular isomerism in coordination polymers sustained by hydrogen bonding: bis[Zn(S2CN(Me)CH2CH2OH)2](N,N‘-bis(pyridin-3-ylmethyl)thioxalamide)
- Structures of 1-(substituted-phenyl)-4-hydroxymethyl- and -4-fluoromethyl-1,2,3-triazoles
- Crystal structure of betulinic acid-DMSO solvate
