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XRD Data Analysis Service

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 

 

EXTERNAL USERS

Costs - data collection:

Mon-Fri 9am-6pm: 16£/h

Mon-Fri 6pm-9am: 12£/h

Sat-Sun: 10 £/h

Costs - data analysis:

25£/h

 

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
  • Textural analysis
  • Amorphous phase quantitative analysis

Structure solution from powder data

  • indirect methods
  • simulated annealing
  • parallel tempering
  • charge flipping
  • direct methods 

DATA ANALYSIS CONSULTING - EXAMPLES 

 

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

TOPOSmultipurpose 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

 

 

 

Last updated on 28-Nov-12 10:04