International Tables for Crystallography
Volume I: X-ray absorption spectroscopy and related techniques

First online edition (2024)   ISBN: 978-1-119-43394-1   doi: 10.1107/97809553602060000116  

Edited by C. T. Chantler, F. Boscherini and B. Bunker

Contents

• Foreword  (p. 1) | html | pdf |
  Sofia Diaz-Moreno
  Preface  (pp. 3-4) | html | pdf |
  Christopher T. Chantler, Federico Boscherini and Bruce Bunker

• Part 1. Introduction
  • 1.1. Overview of International Tables for Crystallography Volume I  (pp. 7-9) | html | pdf |
    Christopher T. Chantler, Federico Boscherini and Bruce Bunker
  • 1.2. Facilities  (pp. 10-12) | html | pdf |
    Federico Boscherini
  • 1.3. Deposition of XAFS data  (pp. 13-15) | html | pdf |
    Sydney R. Hall, James R. Hester and Brian McMahon
  • 1.4. Perspectives for the future for X-ray absorption spectroscopy and related techniques  (pp. 16-20) | html | pdf |
    Christopher T. Chantler, Federico Boscherini and Bruce Bunker

• Part 2. Theory
  • 2.1. X-ray interactions with matter  (pp. 21-40) | html | pdf |
    Christopher T. Chantler and Dudley C. Creagh
  • 2.2. Tensorial interactions of X-rays  (pp. 41-47) | html | pdf |
    Luigi Paolasini and Sergio Di Matteo
  • 2.3. Multiple-scattering theory of X-ray absorption spectroscopy as a structural tool  (pp. 48-54) | html | pdf |
    Calogero R. Natoli, Keisuke Hatada and Didier Sébilleau
  • 2.4. Multiplet approaches in X-ray absorption spectroscopy  (pp. 55-59) | html | pdf |
    Frank de Groot
  • 2.5. XANES: theory and approaches  (pp. 60-70) | html | pdf |
    Takashi Fujikawa
  • 2.6. EXAFS: theory and approaches  (pp. 71-79) | html | pdf |
    J. J. Rehr, J. J. Kas and F. D. Vila
  • 2.7. Pre-edge structure, selection rules and quadrupole contributions  (pp. 80-87) | html | pdf |
    Takashi Yamamoto
  • 2.8. XAFS with secondary process modalities and introduction to fluorescence and nonradiative processes  (pp. 88-99) | html | pdf |
    Christopher T. Chantler
  • 2.9. Inelastic scattering of electrons in solids  (pp. 100-106) | html | pdf |
    Shigeo Tanuma and Cedric J. Powell
  • 2.10. Green's functions applied to the theory of spectroscopy  (pp. 107-113) | html | pdf |
    J. J. Kas, J. J. Rehr and F. D. Vila
  • 2.11. Finite-difference method for the calculation of X-ray spectroscopies  (pp. 114-120) | html | pdf |
    Y. Joly, A. Y. Ramos and O. Bunău
  • 2.12. Density-functional theory approaches to XAS in solids  (pp. 121-129) | html | pdf |
    Peter Blaha
  • 2.13. Core-hole potentials and related effects  (pp. 130-138) | html | pdf |
    Eric L. Shirley, Lars G. M. Pettersson and David Prendergast
  • 2.14. Thermal effects on EXAFS  (pp. 139-146) | html | pdf |
    Paolo Fornasini
  • 2.15. Relativistic effects on energies, transitions and basis states  (pp. 147-154) | html | pdf |
    Alan Hibbert
  • 2.16. X-ray linear dichroism: dependence of XAFS on the orientation of the sample with respect to the incoming radiation  (pp. 155-162) | html | pdf |
    Ondřej Šipr
  • 2.17. Magnetic ordering and its influence on X-ray spectroscopies  (pp. 163-168) | html | pdf |
    Gerrit van der Laan and Adriana Isabel Figueroa
  • 2.18. Magnetic X-ray techniques  (pp. 169-176) | html | pdf |
    Gerrit van der Laan
  • 2.19. Inelastic X-ray scattering  (pp. 177-189) | html | pdf |
    Pieter Glatzel, Amélie Juhin and Marco Moretti
  • 2.20. X-ray excited optical luminescence  (pp. 190-200) | html | pdf |
    Tsun Kong Sham
  • 2.21. Diffraction anomalous fine structure: basic formalism  (pp. 201-204) | html | pdf |
    Hubert Renevier and Maria Grazia Proietti
  • 2.22. Combined approaches and challenges: XAS and UV–visible and vibrational spectroscopy  (pp. 205-216) | html | pdf |
    Stephen P. Best
  • 2.23. Combined approaches and challenges: XAS and X-ray diffraction  (pp. 217-224) | html | pdf |
    Carlo Castellano
  • 2.24. Sum rules for the analysis of nuclear resonant absorption spectra  (pp. 225-229) | html | pdf |
    Ralf Röhlsberger and Michael Y. Hu
  • 2.25. Significance and tables of key physico-chemical parameters  (pp. 230-269) | html | pdf |
    C. T. Chantler and J. D. Bourke

• Part 3. Experimental methods
  • 3.1. X-ray sources  (pp. 270-275) | html | pdf |
    Hiroyuki Oyanagi
  • 3.2. Synchrotron sources  (pp. 276-283) | html | pdf |
    D. M. Mills and R. J. Dejus
  • 3.3. Beamlines  (pp. 284-289) | html | pdf |
    Steve M. Heald
  • 3.4. Bragg crystal monochromators  (pp. 290-301) | html | pdf |
    John P. Sutter
  • 3.5. Grating-based monochromators  (pp. 302-314) | html | pdf |
    Steven L. Hulbert
  • 3.6. Energy-scanning and energy-dispersive spectrometers for XAFS  (pp. 315-320) | html | pdf |
    Sakura Pascarelli and Olivier Mathon
  • 3.7. Beam drift, control and polarization  (pp. 321-327) | html | pdf |
    Sofia Diaz-Moreno and Roberto Boada
  • 3.8. Micro- and nano-XAFS: spatially resolved XAFS  (pp. 328-337) | html | pdf |
    Gema Martinez-Criado
  • 3.9. X-ray focusing methods for X-ray absorption spectroscopy  (pp. 338-351) | html | pdf |
    Alexandre S. Simionovici, Laurence Lemelle and Christian G. Schroer
  • 3.10. Control of X-ray polarization  (pp. 352-356) | html | pdf |
    Motohiro Suzuki
  • 3.11. Mechanical stability of fast hard X-ray spectroscopy beamlines  (pp. 357-364) | html | pdf |
    Klaus Attenkofer
  • 3.12. Sample preparation  (pp. 365-369) | html | pdf |
    Grant Bunker
  • 3.13. Sample-thickness effects  (pp. 370-374) | html | pdf |
    Frank Bridges
  • 3.14. Accurate data: mapping sample absorption and thickness effects  (pp. 375-394) | html | pdf |
    Stephen P. Best and Christopher T. Chantler
  • 3.15. Liquids and gels  (pp. 395-399) | html | pdf |
    Andrea Di Cicco
  • 3.16. Solutions  (pp. 400-403) | html | pdf |
    Grant Bunker
  • 3.17. Gases  (pp. 404-408) | html | pdf |
    Alojz Kodre, Iztok Arčon and Jana Padežnik Gomilšek
  • 3.18. Thin and ultrathin films and multilayers  (pp. 409-415) | html | pdf |
    Burkhard Beckhoff
  • 3.19. Ultradilute systems  (pp. 416-421) | html | pdf |
    Steve M. Heald
  • 3.20. Mixed-phase heterogeneity in solutions  (pp. 422-426) | html | pdf |
    Krystyna Lawniczak-Jablonska
  • 3.21. Biological samples  (pp. 427-430) | html | pdf |
    Ritimukta Sarangi
  • 3.22. Surfaces  (pp. 431-435) | html | pdf |
    Yasuhiro Iwasawa, Kiyotaka Asakura, Hiroshi Kondoh and Mizuki Tada
  • 3.23. Radioactive samples  (pp. 436-449) | html | pdf |
    Jeff Terry
  • 3.24. XAS cryostats and cryogenic studies  (pp. 450-460) | html | pdf |
    Olivier Mathon, Philippe Ohresser and Ricardo Steinmann
  • 3.25. Cells for spectroscopy of fluids at elevated pressure and temperature  (pp. 461-465) | html | pdf |
    Denis Testemale and Joel Brugger
  • 3.26. In situ and operando catalysis: instrumentation and experimental setups  (pp. 466-477) | html | pdf |
    Giovanni Agostini, Diego Gianolio and Carlo Lamberti
  • 3.27. Electrochemical cells for in situ XAS studies  (pp. 478-483) | html | pdf |
    Kotaro Sasaki
  • 3.28. Soft X-ray absorption spectra  (pp. 484-487) | html | pdf |
    J. C. Woicik and P. Pianetta
  • 3.29. XAFS and thermodynamic variables (pressure and temperature) to investigate matter  (pp. 488-493) | html | pdf |
    Andrea Di Cicco and Adriano Filipponi
  • 3.30. Extreme conditions: high pressure/high temperature  (pp. 494-499) | html | pdf |
    Giuliana Aquilanti
  • 3.31. Electron yield: total, Auger and photoemission  (pp. 500-503) | html | pdf |
    J. C. Woicik and P. Pianetta
  • 3.32. Experimental apparatuses for ReflEXAFS studies  (pp. 504-507) | html | pdf |
    Francesco d'Acapito
  • 3.33. X-ray magnetic circular dichroism  (pp. 508-515) | html | pdf |
    Gerrit van der Laan
  • 3.34. Diffraction anomalous fine structure: experiment and data analysis  (pp. 516-519) | html | pdf |
    Hubert Renevier and Maria Grazia Proietti
  • 3.35. X-ray fluorescence detection for EXAFS  (pp. 520-522) | html | pdf |
    Bruce Bunker
  • 3.36. Ion-chamber detectors  (pp. 523-527) | html | pdf |
    Scott Calvin and Nobuteru Nariyama
  • 3.37. Nonlinearities in solid-state fluorescence detectors  (pp. 528-536) | html | pdf |
    Peter Kappen, Jeremy Wykes and Bernt Johannessen
  • 3.38. Harmonic contamination and its effects on measurements  (pp. 537-538) | html | pdf |
    Christopher T. Chantler
  • 3.39. Daisy wheels and the monitoring, measurement and correction of harmonic contamination and fluorescence background  (pp. 539-543) | html | pdf |
    Christopher T. Chantler
  • 3.40. Special considerations for insertion-device beamlines  (pp. 544-545) | html | pdf |
    Steve M. Heald
  • 3.41. Geometry for data collection  (pp. 546-548) | html | pdf |
    Frank Bridges
  • 3.42. Energy calibration for X-ray spectroscopy using powder and single-crystal standards  (pp. 549-557) | html | pdf |
    Chanh Q. Tran, Christopher T. Chantler and Martin D. de Jonge
  • 3.43. The X-ray extended-range technique for higher accuracy measurements and higher significance of X-ray absorption spectroscopy results  (pp. 558-563) | html | pdf |
    Christopher T. Chantler
  • 3.44. Self-absorption corrections  (pp. 564-566) | html | pdf |
    Frank Bridges and Corwin H. Booth
  • 3.45. Bandwidth and divergence  (pp. 567-571) | html | pdf |
    Grant Bunker
  • 3.46. Multiple-sample approaches: standard downstream reference-sample calibration and multiple active samples  (pp. 572-573) | html | pdf |
    Christopher T. Chantler
  • 3.47. Projected roughness in X-ray absorption spectroscopy  (pp. 574-580) | html | pdf |
    Martin D. de Jonge, Christopher T. Chantler and Chanh Q. Tran
  • 3.48. Other calibration and diagnostic tools  (pp. 581-585) | html | pdf |
    Sofia Diaz-Moreno
  • 3.49. Experimental arrangements for inelastic X-ray scattering spectroscopy  (pp. 586-591) | html | pdf |
    Pieter Glatzel and Giacomo Ghiringhelli

• Part 4. Spectral distortions and data pre-processing
  • 4.1. Spectral distortions and pre-processing of experimental data  (pp. 592-593) | html | pdf |
    Federico Boscherini
  • 4.2. XAFS spectral distortions related to optics issues  (pp. 594-599) | html | pdf |
    Hitoshi Abe
  • 4.3. Sample-related issues  (pp. 600-605) | html | pdf |
    Simone De Panfilis and Fabrizio Bardelli
  • 4.4. Detector-related issues  (pp. 606-612) | html | pdf |
    Gianluca Ciatto, Emiliano Fonda and Chiara Maurizio
  • 4.5. ReflXAFS data analysis  (pp. 613-616) | html | pdf |
    Francesco d'Acapito
  • 4.6. Data acquisition and determination of precision and uncertainty  (pp. 617-623) | html | pdf |
    Christopher T. Chantler
  • 4.7. Absolute measurement of X-ray absorption spectroscopy  (pp. 624-630) | html | pdf |
    Christopher T. Chantler

• Part 5. Analysis of experimental data
  • 5.1. Background removal  (pp. 631-635) | html | pdf |
    Matthew Newville
  • 5.2. Oversampling and conversion to k-space  (pp. 636-638) | html | pdf |
    Grant Bunker
  • 5.3. Fourier transforms in EXAFS  (pp. 639-644) | html | pdf |
    Grant Bunker
  • 5.4. Multiple-scattering EXAFS analysis  (pp. 645-652) | html | pdf |
    Jing Liu and Anatoly I. Frenkel
  • 5.5. Shake-up and shake-off processes  (pp. 653-658) | html | pdf |
    Matjaž Kavčič and Matjaž Žitnik
  • 5.6. Extraction of χ: calibrations and limitations  (pp. 659-663) | html | pdf |
    Christopher T. Chantler
  • 5.7. Goodness-of-fit measures in XAS, χ²_r calibrations and limitations, and hypothesis testing  (pp. 664-671) | html | pdf |
    Christopher T. Chantler
  • 5.8. Statistical measures of confidence  (pp. 672-675) | html | pdf |
    Corwin H. Booth
  • 5.9. Unknown systematic errors and their impact on the information content of the data  (pp. 676-677) | html | pdf |
    Corwin H. Booth
  • 5.10. Importance of theoretical calculations for phase shifts and amplitudes  (pp. 678-682) | html | pdf |
    Matthew Newville and Bruce Ravel
  • 5.11. The cumulant approach and the ratio method  (pp. 683-686) | html | pdf |
    Paolo Fornasini
  • 5.12. Use of reference standards  (pp. 687-689) | html | pdf |
    Christopher T. Chantler
  • 5.13. Nonlinear least-squares fitting  (pp. 690-694) | html | pdf |
    Matthew Newville
  • 5.14. Reverse Monte Carlo and molecular-dynamics approaches to EXAFS analysis  (pp. 695-701) | html | pdf |
    Janis Timoshenko and Alexei Kuzmin
  • 5.15. Bayesian techniques: an overview  (pp. 702-704) | html | pdf |
    Hans J. Krappe, Elizabeta Holub-Krappe, Takehisa Konishi and Hermann H. Rossner
  • 5.16. Normalization of XANES spectra  (pp. 705-708) | html | pdf |
    Samuel M. Webb
  • 5.17. Fingerprinting: principal component analysis and linear combination fitting  (pp. 709-715) | html | pdf |
    Samuel M. Webb
  • 5.18. Statistical analysis in XANES spectroscopy  (pp. 716-719) | html | pdf |
    Anna Kubacka and Marcos Fernández-García
  • 5.19. Comparing XANES calculations with experiment  (pp. 720-722) | html | pdf |
    Grant Bunker

• Part 6. Packages and approaches for data collection and data reduction
  • 6.1. ATHENA and ARTEMIS  (pp. 723-727) | html | pdf |
    Bruce Ravel and Matthew Newville
  • 6.2. EDA: EXAFS data-analysis software package  (pp. 728-733) | html | pdf |
    Alexei Kuzmin
  • 6.3. ESTRA and FitEXA  (pp. 734-738) | html | pdf |
    Carlo Meneghini, Settimio Mobilio, Fabrizio Bardelli and Carmelo Prestipino
  • 6.4. exciting core-level spectroscopy  (pp. 739-743) | html | pdf |
    Claudia Draxl and Caterina Cocchi
  • 6.5. EXCURVE  (pp. 744-751) | html | pdf |
    Martin C. Feiters, Richard W. Strange and Norman Binsted
  • 6.6. The FDMNES code  (pp. 752-757) | html | pdf |
    O. Bunău, A. Y. Ramos and Y. Joly
  • 6.7. The FDMX code  (pp. 758-763) | html | pdf |
    J. D. Bourke
  • 6.8. The FEFF code  (pp. 764-769) | html | pdf |
    J. J. Kas, F. D. Vila and J. J. Rehr
  • 6.9. FitIt  (pp. 770-776) | html | pdf |
    Grigory Smolentsev and Alexander V. Soldatov
  • 6.10. FPMS: full potential multiple scattering  (pp. 777-781) | html | pdf |
    Keisuke Hatada, Junqing Xu, Kuniko Hayakawa and Calogero Renzo Natoli
  • 6.11. GNXAS. I. Phase shifts and signal calculations  (pp. 782-786) | html | pdf |
    Adriano Filipponi, Calogero Renzo Natoli and Andrea Di Cicco
  • 6.12. GNXAS. II. Structural refinement of experimental data  (pp. 787-790) | html | pdf |
    Adriano Filipponi, Andrea Di Cicco and Calogero Renzo Natoli
  • 6.13. IFEFFIT and LARCH  (pp. 791-795) | html | pdf |
    Matthew Newville and Bruce Ravel
  • 6.14. LASE: Logiciel d'Analyse des Spectres Expérimentaux  (pp. 796-798) | html | pdf |
    Emmanuel Curis
  • 6.15. Multiplatform Applications for XAFS (MAX)  (pp. 799-803) | html | pdf |
    A. Michalowicz and K. Provost
  • 6.16. MXAN: a method for the quantitative structural analysis of the XANES energy region  (pp. 804-808) | html | pdf |
    Maurizio Benfatto, Giovanni Chillemi and Elisabetta Pace
  • 6.17. The OCEAN suite: core excitations  (pp. 809-815) | html | pdf |
    Eric L. Shirley, John Vinson and Keith Gilmore
  • 6.18. PrestoPronto: a software package for large EXAFS data sets  (pp. 816-821) | html | pdf |
    Carmelo Prestipino
  • 6.19. Real-Space X-ray Absorption Package (RSXAP)  (pp. 822-826) | html | pdf |
    Corwin H. Booth and Frank Bridges
  • 6.20. SIXPACK: a graphical user interface for XAS analysis  (pp. 827-832) | html | pdf |
    Samuel M. Webb
  • 6.21. VIPER and XANES Dactyloscope  (pp. 833-835) | html | pdf |
    Konstantin Klementiev
  • 6.22. WIEN2k: an augmented plane wave plus local orbital package for the electronic structure of solids  (pp. 836-842) | html | pdf |
    Peter Blaha
  • 6.23. xafsX: a program to process, analyse and reduce X-ray absorption fine-structure spectra  (pp. 843-847) | html | pdf |
    Markus Winterer
  • 6.24. XFIT  (pp. 848-850) | html | pdf |
    James R. Hester and Richard F. Garrett
  • 6.25. XSpectra: a density-functional-theory-based plane-wave pseudopotential code for XANES calculation  (pp. 851-856) | html | pdf |
    Delphine Cabaret and Matteo Calandra

• Part 7. Exchange of data and deposition
  • 7.1. Developing specifications for XAFS information interchange  (pp. 857-860) | html | pdf |
    James R. Hester
  • 7.2. Validation procedures for XAFS  (pp. 861-862) | html | pdf |
    James R. Hester
  • 7.3. The Open Source Database of the Japanese XAFS Society  (pp. 863-866) | html | pdf |
    Kiyotaka Asakura
  • 7.4. Tables and supplementary material for X-ray absorption spectroscopy, pre-edge, XANES and XAFS  (pp. 867-925) | html | pdf |
    Christopher T. Chantler

• Part 8. Applications
  • 8.1. Photoexcitation processes in atoms  (pp. 926-930) | html | pdf |
    Alojz Kodre, Iztok Arčon and Jana Padežnik Gomilšek
  • 8.2. Semiconductors  (pp. 931-938) | html | pdf |
    Krystyna Lawniczak-Jablonska
  • 8.3. Many-body quantum physics in XANES of highly correlated materials, mixed-valence oxides and high-temperature superconductors  (pp. 939-945) | html | pdf |
    Antonio Bianconi
  • 8.4. Magnetism and magnetic materials  (pp. 946-951) | html | pdf |
    Andrei Rogalev
  • 8.5. Liquids, glasses and amorphous solids  (pp. 952-957) | html | pdf |
    Andrea Di Cicco and Adriano Filipponi
  • 8.6. X-ray absorption spectroscopy under extreme conditions of pressure  (pp. 958-965) | html | pdf |
    Jean-Paul Itié and Sakura Pascarelli
  • 8.7. Nuclear materials  (pp. 966-973) | html | pdf |
    Philippe M. Martin
  • 8.8. Surfaces and interfaces  (pp. 974-978) | html | pdf |
    Kiyotaka Asakura, Hiroshi Kondoh, Mizuki Tada and Yasuhiro Iwasawa
  • 8.9. Nanoclusters  (pp. 979-987) | html | pdf |
    Yuanyuan Li, John J. Rehr, Ralph G. Nuzzo and Anatoly I. Frenkel
  • 8.10. Selected case studies in heterogeneous catalysis  (pp. 988-998) | html | pdf |
    Elisa Borfecchia, Elena Groppo, Silvia Bordiga and Carlo Lamberti
  • 8.11. EXAFS applications in coordination chemistry  (pp. 999-1007) | html | pdf |
    Farideh Jalilehvand and Patrick Frank
  • 8.12. Time-resolved optical pump/X-ray absorption spectroscopy probe  (pp. 1008-1013) | html | pdf |
    Majed Chergui
  • 8.13. Metalloproteins and systems of biological relevance  (pp. 1014-1021) | html | pdf |
    Richard W. Strange
  • 8.14. Applications of XAS in earth sciences  (pp. 1022-1033) | html | pdf |
    Max Wilke
  • 8.15. Environmental applications of X-ray spectroscopy  (pp. 1034-1038) | html | pdf |
    Matthew A. Marcus and Kenneth M. Kemner
  • 8.16. The use of XAS and related methods in cultural heritage investigations  (pp. 1039-1046) | html | pdf |
    Koen Janssens and Marine Cotte
  • 8.17. Studies of fundamental photoexcitation and photoelectron-scattering processes  (pp. 1047-1052) | html | pdf |
    J. D. Bourke
  • 8.18. Quick EXAFS studies in catalysis  (pp. 1053-1058) | html | pdf |
    M. Nachtegaal and R. Frahm

• Part 9. Definitions
  • 9.1. X-ray absorption spectroscopy definitions  (pp. 1059-1067) | html | pdf |
    Christopher T. Chantler