Technicians in charge: Anna Crespi, Joan Esquius and F. Xavier Campos
Scientist in charge:  Jordi Rius


X-Ray Diffraction

The aim of the X-Ray Diffraction (XRD) Service is the acquisition of diffraction data in order to obtain information on the crystal structure and the microstructure of the analyzed material allowing a better understanding of its properties. One important technical task of the Service is the improvement of X-ray diffraction data collection procedures, especially for thin film characterization, texture determination on layers, reflection and transmission microdiffraction, and qualitative analysis in capillary materials.

Scientific equipment available

  • Siemens D-5000: Identification and characterization of polycrystalline samples, including quantification, crystallinity estimation and crystal structure determination & refinement.
  • Bruker D8 Advance (GADDS) with VANTEC-500 area detector: Identification and characterization of powders and thin films: Texture measurements, reciprocal space mapping and microdiffraction analyses.
  • Bruker D8-Discover: X-Ray diffraction instrument for thin film characterization equipped with four motorized axes stage. Main applications in XR Reflectometry, Rocking measurements, RSM measurements and structural phase identification.
  • Bruker D8 Advance A25: In two different configurations: Bragg-Brentano geometry (flat sample holders) and Debye-Scherrer geometry (for samples included in capillaries and other measurements in transmission mode).
  • Software: For Powder Diffraction: PDF-4+ – ICDD database; Sieve+ – PDF-4+ Support Software (Search and Identify); EVA – Phase identification and quantitative phase analysis; TOPAS – Profile analysis, quantitative analysis, structure analysis. For Materials Research: MULTEX –Texture analysis; LEPTOS – Thin film analysis/Residual stress


In 2020, 3774 samples corresponding to 64 users from 25 research projects (amounting a total of 4635 hours) were analyzed by the XRD Service. The principal users were the research groups of Superconducting Materials and Large Scale Nanostructures, Crystallography, Solid State Chemistry, Multifunctional Thin Films and Complex Structures, Advanced Structural and Functional Characterization, and, finally, the Smart Molecular Inorganic and Hybrid.

The external users during 2020 include various companies: Laboratorios Salvat, Laboratories Uriach, LGAI Technologies and Applus and other research centers (CNM, UAB).

Outreach, publications and projects in which the service has participated

Outreach activities in which the service has participated in 2020: 

The XRD service has played an active role in many science education activities including the ESCOLAB school visits and the activity “Introducció als materials i a les seves propietats” for primary school students and the visit of the secondary school students. Moreover, the service has collaborated in the “MinerMat Digital by Expominer” co-organizing two on-line workshop videos: ‘Tres eines imprescindibles per convertir-te en un detectiu de minerals!' and 'Descobreix què amaga la sorra de la platja' (November 2020).

Last year the XRD service attended the course “Escolab: Connectem recerca i aula” organized by the “CESIRE” and Anna Crespi was accepted in the course “Introducción al tratamineto y refinamineto de datos de difracción de rayos x de polvo: Aplicaciones” organized by “Gabinete de formación CSIC” but it was cancelled by COVID restrictions.

Main publications of the service in 2020: 

Novel phasing method using the origin-free modulus sum function expressed in terms of the absolute electron density
Rius, Jordi 
Acta Crystallographica A-Foundation and Advances 2020, 76, 489-493, 10.1107/S2053273320004945  

Structural study of decrespignyite-(Y), a complex yttrium rare earth copper carbonate chloride, by three-dimensional electron and synchrotron powder diffraction
Rius, Jordi; Colombo, Fernando; Vallcorba, Oriol; Torrelles, Xavier; Gemmi, Mauro; Mugnaioli, Enrico
European Journal of Mineralogy 
2020 32, 5, 545-555, 10.5194/ejm-32-545-2020 

XRD Data Visualization, Processing and Analysis with d1Dplot and d2Dplot Software Packages
Vallcorba, O. and Rius, J. 
Proceedings 2020, 62, 9; 10.3390/proceedings2020062009

Recognizing and understanding silica-polymorph microcrystals in ceramic glazes
Febo, Roberta Di; Casas, Lluis; Campo, Angel Adolfo del; Rius, Jordi; Vallcorba, Oriol; Melgarejo, 
Joan Carles; Capelli, Claudio 
Journal of the European Ceramic Society 2020, 40, 15, 6188-6199, 10.1016/j.jeurceramsoc.2020.05.063  

Flexible Antiferromagnetic FeRh Tapes as Memory Elements
Fina, Ignasi; Dix, Nico; Menendez, Enric; Crespi, Anna; Foerster, Michael; Aballe, Lucia; 
Sanchez, Florencio; Fontcuberta, Josep  
ACS Applied Materials & Interfaces 2020, 12, 13, 15389-15395, 10.1021/acsami.0c00704  

Anna May-Masnou This email address is being protected from spambots. You need JavaScript enabled to view it.
Anna May-Masnou This email address is being protected from spambots. You need JavaScript enabled to view it.
Web & Graphic Editor
José Antonio Gómez  This email address is being protected from spambots. You need JavaScript enabled to view it.

José Antonio Gómez This email address is being protected from spambots. You need JavaScript enabled to view it.
Albert Moreno     This email address is being protected from spambots. You need JavaScript enabled to view it.