X-ray_beta

Scattering Services Offered

  • Atomic structure determination from either single crystal or powder diffraction data using X-ray, Neutron, or Synchrotron radiation
  • Identification and structure determination of unknown crystalline samples (coupled with elemental analysis)
  • Purity analysis of bulk samples using powder diffraction
  • Structure determination of nanoparticles and amorphous materials
  • In-situ monitoring of reactions, structural or phase transformations, and/or decomposition (coupled with thermal analyses)

Steps for Starting Projects

  1. Set up and account in NUCORE:nu-users-account       external-users-account
  2. Contact an IMSERC staff member before initial submission to validate that your sample is suitable for X-ray analysis.  If this is the first time your group is performing X-ray work, start a new project with IMSERC.click-here-to-begin-a-project
  3. Ship or drop off samples in the X-ray lab (BG62) in IMSERC.  You will typically be contacted within 2 business days with data or to set a schedule with you for analysis.

Scattering Applications-Properties Offered

  • Synthetic chemistry – Atomic structure determination, identification, and refinement of organic and inorganic compounds
    • Determination of unit cell and bonding environment (bond-lengths, bond-angles, cation-anion coordination, site-ordering, etc)
    • Determination of packing of molecules
    • Determination of Hydrogen bonding
    • Determination of enantiomers
    • Refinement of modulated and twinned structures (incommensurate, commensurate, composite superstructures)
    • High resolution data for charge density measurement and precise assignment of atoms with similar chemical environment
    • Evaluation of sample purity (sensitivity of ~2% by weight)
    • Quantitative determination of individual crystalline phases and impurities in mixtures of powder
    • Monitor reactions in real time as a function of time, temperature, pressure, and gas flow/pressure
    • Probe catalytic changes to substrates
    • Investigate decomposition mechanism

 

  • Bioanalytical – Determination of unit cell and bonding environment of biomolecules
    • Determination of unit cell and bonding environment (bond-lengths, bond-angles, cation-anion coordination, site-ordering, etc)
    • Determination of packing of molecules
    • Determination of Hydrogen bonding
    • Determination of enantiomers
    • High resolution data for charge density measurement and precise assignment of atoms with similar chemical environment
    • Evaluation of sample purity (sensitivity of ~2% by weight)
    • Quantitative determination of individual crystalline phases and impurities in mixtures of powder

 

  • Nanomaterials – Structure determination of nanoparticles and amorphous materials
    • Particle size of crystalline phase
    • Total scattering techniques in combination with synchrotron and/or neutron radiation
    • Modeling and atomic structure determination of nanoparticles and glasses

 

  • Medicinal – Determination of unit cell and bonding environment of organic molecules and co-crystals
    • Determination of unit cell and bonding environment (bond-lengths, bond-angles, cation-anion coordination, site-ordering, etc)
    • Determination of packing of molecules
    • Determination of Hydrogen bonding
    • Determination of enantiomers
    • High resolution data for charge density measurement and precise assignment of atoms with similar chemical environment
    • Evaluation of sample purity (sensitivity of ~2% by weight)
    • Quantitative determination of individual crystalline phases and impurities in mixtures of powder
    • Monitor reactions in real time as a function of time, temperature, pressure, and gas flow/pressure
    • Investigate decomposition mechanism

 

  • Materials Science – Determination of unit cell and bonding environment of inorganic compounds, extended polymers, frameworks, minerals, etc.
    • Determination of unit cell and bonding environment (bond-lengths, bond-angles, cation-anion coordination, site-ordering, etc)
    • Determination of extended structure and packing of building blocks
    • Determination of (non)centrosymmetric or chiral topologies
    • Refinement of modulated and twinned structures (incommensurate, commensurate, composite superstructures)
    • High resolution data for charge density measurement and precise assignment of atoms with similar chemical environment
    • Evaluation of sample purity (sensitivity of ~2% by weight)
    • Quantitative determination of individual crystalline phases and impurities in mixtures of powder
    • Monitor reactions in real time as a function of time, temperature, pressure, and gas flow/pressure
    • Probe catalytic changes to substrates
    • Investigate decomposition mechanism
    • Construction of phase diagrams
    • Rocking curve measurements for evaluation of defect density and quality of crystals
    • Texture measurements and orientation of grains in a polycrystalline sample
    • Strain analysis

 

Handling capabilities

  • Single crystal (3um up to 500 um) or powder samples (10 um3 up to grams)
  • Temperature dependent measurement from 7 K to 1800 K
  • Time dependent measurements under different environments (moisture, temperature reactive gas, pressure)
  • High throughput powder diffraction for transmission and Debye-Scherrer geometries
  • Air sensitive, toxic, or radioactive materials

 

Sample Submission Form

Please provide known information about your sample regarding:

  • Molecular formula
  • Solvent(s)
  • Chirality
  • Sensitivities (air, moisture, ect.)
  • Hazards

 

Deliverables

Full structure determination provides atomic coordinates in three-dimensional space that can be used for publication purposes in peer-review journals. Coordinates and other statistical metrics will be provided in a Crystallographic Information File (CIF) along with a report which contains refinement details and references.