Single crystal X-Ray Diffraction (XRD)

Single crystal XRD analysis is the definitive technique for determining three dimensional arrangements of atoms in a crystalline chemical compound. Single crystal XRD is useful for:

  • Full structural analysis of single crystals: geometric data, molecular packing, intra- and inter- molecular interactions, contents of voids within the unit cell, and structural images
  • Determination of absolute structure, with relevance for chiral and pharmaceutical compounds
  • Analysis of air/moisture/temperature sensitive compounds with a controllable temperature range of 100 K to ambient (data are typically collected at 150 K)
  • Phase transition studies
  • Fibre analysis
  • PXRD measurements using the 2D detector

Our equipment: RIGAKU Oxford Diffraction SuperNova, Dual source (Mo and Cu, 0.71073 Å and 1.5418 Å) detector EosS2 and RIGAKU Oxford Diffraction Xcalibur (Mo) detector EosS2, with the data processing software CrysAlisPro.

Powder X-Ray Diffraction (PXRD)

PXRD can be used to both confirm compound identity and determine the presence of crystalline impurities. PXRD is useful for:

  • Quick determination of whether a powder is crystalline or amorphous
  • Phase identification
  • High resolution PXRD for Rietveld refinement
  • Analysis of foils, ceramics, membranes, thin films
  • Non ambient temperature studies in capillary down to 100 K and up to 950 °C
  • Humidity measurements
  • Analysis at grazing angle

Our equipment: STOE STADI P double setup with Mythen detectors using Cu-Kα1 radiation, with the data processing software WinXPOW, with two independent working areas: one for transmission or Debey-Scherrer geometry (for tiny amounts of powders wedged in between foils or powder samples in capillaries), the other one in flatplate or Bragg-Brentano geometry (for thin films or coarse materials).

Small-Angle X-ray Scattering (SAXS)

We also host a SAXS instrument (SAXSpoint 2.0 by Anton-Paar) equipped with copper and molybdenum sources (1.542 Å and 0.7107 Å, 50 W) and a 2D EIGER R series Hybrid Photon Counting (HPC) detector. Solid and liquid samples can be measured in a variety of sample holders with temperature control.

Case studies

Helping to maintain waste water pipes using X-ray diffraction for Wessex Water

Browse our X-ray crystallography library to learn more about the methods we use.