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X-ray diffraction

X-ray diffraction (XRD) is a technique based on the phenomenon of elastic scattering of X-rays by crystallized matter.

It provides access to a wealth of information, both structural(arrangement of atoms within a material) and microstructural(size, orientation and microdeformations of crystallites).

Samples can be powders, polycrystalline bulk samples, thin films or single crystals. The applications vary depending on the type of sample.

Our X-ray equipment for single crystals

Rigaku Synergy S

Our XRD equipment for powders

Panalytical X’Pert pro

Bruker D8 Series II “Passeur”

Bruker D8 “Chambre”

Bruker D8 A25 “Da Vinci”

Our thin-film X-ray equipment

Bruker D8 A25 “Da Vinci”

For access to our XRD instruments and rates, please contact us by email:

Local collaborations (LPG and CEISAM)
Strong involvement in two national networks: RECIPROCS (le réseau des Chercheurs et ITA PROfessionnels de la Cristallographie Structurale) and CRISTECH (crystal growth and crystallization).

Examples and applications

Single-crystal X-ray diffraction can be used to determine the atomic structure of crystallized solids with great precision, provided the quality of the sample allows it. A wealth of structural information can be deduced to interpret and predict physico-chemical properties at both molecular and extended scales.

For example, single-crystal XRD has led to the discovery, by members of the Institut des Matériaux de Nantes Jean Rouxel, of a new family of lead halide-based hybrid materials with great potential for applications in light-emitting diodes.

Structure of the two low-dimensional compounds (BAPP)Pb₂Br₈ (BAPP = 1,4-bis(3-aminopropyl)piperazine) and (TDMP)PbBr₄ (TDMP = trans-2,5-dimethylpiperazine) determined from single-crystal X-ray diffraction data. In (TDMP)PbBr4 (right), all potential color centers (Pb₂³⁺, Pb₂²⁺Pb³⁺, X₂^–, or X^2-; X = halogens) are possible due to the short Pb-Pb distance and the cis-terminal anion X.

X-ray powder diffraction gives access not only to atomic structure but also to microstructure. Determining the structure of a totally new compound is possible, even from a powder diffraction diagram subject to numerous overlaps of diffraction peaks, leading to a high degree of ambiguity in determining their characteristics.

The adjacent figure shows ab initio powder structural resolution and Rietveld refinement from diffraction data of a new lanthanide-free alkali polyoxometalate with water-responsive turn-off–turn-on luminescence properties.

Observed, refined and difference diagrams of anhydrous Na₇[SbW₆O₂₄] after Rietveld refinement (R_Bragg = 3.60, GOF = 1.31, R_wp = 10.74).

X-ray diffraction on thin films enables us to identify their crystalline or non-crystalline nature, and to characterize the resulting structure and microstructure.

Thin films of TiO₂a photocatalytic material, were able to be deposited at low temperatures by plasma-enhanced chemical vapour deposition (PECVD),in continuous mode (CW) and pulsed plasma discharge (PD), then analyzed according to their thickness, which was found to have a significant impact on their photocatalytic activity.

(a) X-ray diffraction pattern of thin films deposited by PECVD in continuous (CW, top) and pulsed (PD, bottom) modes. The pattern expected from a randomly oriented sample is represented above by orange bars. (b) Integrated and (c) Lotgering factors of crystallographic planes (101): squares, (112): circles, (200): crosses and (211): triangles in CW (black) and pulsed (red) plasma as a function of film thickness.