Chemical Characterisation and Analysis Facility



For all enquiries, please contact:

Dr Gabriele Kociok-Köhn
X-ray Crystallographer
+44 (0) 1225 386520

X-Ray Diffraction (XRD)

Single crystal X-ray diffraction is the definitive technique for determining three-dimensional structure in the solid state. Powder X-ray Diffraction (PXRD) can be used to both confirm compound identity and determine if there are crystalline impurities present.

Some applications where Single Crystal X-ray diffraction can help include:

  • Full structural analysis for single crystals (structural plots, geometric data, molecular packing, intra- and inter- molecular interactions, contents of voids within the unit cell)
  • Determination of absolute structure, which has relevance for chiral and pharmaceutical compounds
  • Analysis of air/moisture/temperature sensitive compounds in a 100 K to ambient temperature range

Areas where PXRD analysis is useful include:

  • Quick determination whether a powder is crystalline or amorphous
  • Phase identification
  • Powder pattern from thin films or foils


The XRD facilities in the ccaf-facilitiesCCAF comprise of:

Instruments for single crystal structure determination:

  • RIGAKU SuperNova Dual (Mo and Cu radiation)
  • RIGAKU Xcalibur (Mo radiation)

Instrument for determination of powder patterns:

  • BRUKER D8-Advance (Cu radiation)

Internal users

For information on XRD for University of Bath staff and students please see our internal XRD wiki pages.