Staff
Contact: Chief Research Lab Technician
Dr. Giulio I. Lampronti, JavaScript must be turned on for you to be able to see this address
Tel: 68333
COSTS
Internal users:
Data collection - 25 £/hour
External users:
Data collection - 30 £/hour (+ VAT where applicable)
Data analysis - 30 £/hour (+ VAT where applicable)
DATA ANALYSIS CONSULTING
The laboratory offers a range of analytic services using advanced computational software.
- Phase identification
- Powder X-ray diffractometry pattern indexing
- Single peak fitting
- Particle size and strain analysis
- Database mining
- Crystallochemical analysis
- Single crystal structure solution
- Single crystal refinement
- Crystallographic support
Rietveld refinement:
- Structural refinement
- Quantitave analysis
- Microtextural analysis
- Amorphous phase quantitative analysis
- Parametric refinement
Structure solution from powder data
- indirect methods
- simulated annealing
- parallel tempering
- charge flipping
- direct methods
DATA ANALYSIS CONSULTING - EXAMPLES
- and amorphous content quantitative analysis on some natural goethite multiphase samples
- from single crystal data: twin analysis, data reduction, structure solution and refinement.
SOFTWARE
List of programs run in the XRD lab follows
SINGLE CRYSTAL DATA:
Jana2006 - a crystallographic program focused to solution, refinement and interpretation of difficult, especially modulated structures.
WinGX suite - system of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules
POWDER DATA:
Structural determination and refinement software:
TOPAS (Bruker) - profile and structure analysis software: ab-initio structural determination from powder and single crystal data and Rietveld refinement
GSAS - a program for structure refinement from diffraction data
MAUD - a general diffraction/reflectivity analysis program mainly based on the Rietveld method
DASH - able to solve for structures from powder data and perform rigid-body Rietveld refinement
EXPO - ab-initio crystal structure solution by powder data: indexing, space-group determination, estimation of the reflection integrated intensities, structure solution by Direct/Patterson methods and/or by a direct-space/hybrid approach, model refinement by Rietveld technique
FOX - ab initio crystal structure solution from diffraction data
DATABASES:
Cambridge Structural Database (CSD)
Inorganic Crystal Structure Database (ICSD) (from the Chemical Service Database)
Crystallography Open Database (COD)
Powder Difffraction File (PDF)
CRYSTAL STRUCTURE VISUALIZATION AND CRYSTAL CHEMISTRY:
ConQuest - a program for searching the CSD
Mercury - crystal structure visualisation, exploration and statistical analysis of ConQuest searches
Mogul - statistical analysis of CSD entries
Xtaldraw -software for drawing crystal and molecular structures
Schakal - program for the graphical representation of molecular and solid-state structure models
Powder Cell - program for exploring manipulating crystal structures and calculating powder patterns
TOPOS - multipurpose geometrical and topological analysis of crystal structures
Ivton - Calculates geometrical parameters of crystal structures
EVA (Bruker) - phase identification and analysis
Xpowder - quantitative and qualitative powder x-ray diffraction analysis