BYU XRD Facility Single Crystal
C330 BNSN
Intro to Single Crystal XRD
Single-crystal X-ray diffraction (SC-XRD) is the gold-standard technique for determining the three-dimensional atomic structure of crystalline materials. In SC-XRD, X-rays scattered by the atoms in a single crystal interfere (diffract) to produce a pattern of spots whose intensity and spacing depend on the arrangement of atoms within the crystal. By analyzing this diffraction pattern, researchers can determine the precise atomic structure and obtain detailed information about atomic positions, molecular geometry, bond lengths and angles, absolute stereochemistry, crystal symmetry, and intermolecular interactions. The BYU Single Crystal XRD Facility supports crystal screening, data collection, structure solution, refinement, and preparation of publication-ready crystallographic information files (CIFs).
What Can SC-XRD Tell You?
- Determine the complete 3D atomic structure of a crystalline material
- Confirm molecular identity and connectivity
- Determine molecular geometry, including bond lengths, bond angles, and torsion angles
- Establish absolute stereochemistry and molecular chirality (when applicable)
- Characterize intermolecular interactions and crystal packing
- Determine crystal symmetry and space group
- Locate solvent molecules, guest species, and structural disorder within crystals
- Distinguish between structural isomers, polymorphs, and related crystal forms
- Generate publication-quality crystal structures and crystallographic data
Common Research Areas & Sample Types
The BYU Single Crystal XRD Facility supports research across chemistry, materials science, engineering, physics, geology, and related fields. Here are some examples of sample types that can be analyzed.
| Organic Chemistry | Small organic molecules, reaction products, natural products, pharmaceuticals |
| Inorganic Chemistry | Metal complexes, coordination compounds, organometallic materials |
| Materials Chemistry | Functional materials, hybrid materials, molecular solids |
| Solid-State Chemistry | Novel crystalline compounds, polymorphs, framework materials |
| Pharmaceutical Sciences | Drug candidates, polymorphic forms, co-crystals |
| Metal-Organic Frameworks (MOFs) | Porous crystalline materials and framework structures |
| Mineralogy & Geology | Naturally occurring mineral crystals and geological specimen |
| Advanced Functional Materials | Luminescent materials, magnetic materials, semiconductors, energy-related materials |
Crystal Requirements
Successful SC-XRD analysis requires a suitable single crystal. Ideal crystals are:
- Single (not twinned or clustered)
- Between 0.01–0.1 mm in every dimension
- Free of visible defects
- Stable under ambient or controlled experimental conditions
More information about single crystals and how to grow and evaluate them is given in the Crystallization Tips and Tricks page. If you are unsure whether your crystal is suitable, facility personnel can help evaluate samples.
Contact Us
Not sure whether SC-XRD is the right technique for your project?
Contact us to discuss your sample(s), research goals, and experimental needs.