main editor for materials and computation

C. R. A. CatlowDepartment of Chemistry, UCL, 20 Gordon Street, London WC1H 0AJ, United Kingdom (e-mail: c.r.a.catlow@ucl.ac.uk)

co-editors

A. N. CormackNew York State College of Ceramics, Alfred University, New York, USA (e-mail: cormack@alfred.edu)
A. FitchESRF, BP 220, F-38043 Grenoble Cedex, France (e-mail: fitch@esrf.fr)
Y. MurakamiPhoton Factory/Condensed Matter Research Center, Institute of Materials Structure Science, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki 305-0801, Japan (e-mail: youichi.murakami@kek.jp)
X. ZhangSchool of Materials Science and Materials, Tsinghua University, Beijing 100084, China (e-mail: xzzhang@tsinghua.edu.cn)

articles in this subject area

Evaluation of crystal quality of thin protein crystals based on the dynamical theory of X-ray diffraction. M. Abe, R. Suzuki, K. Kojima & M. Tachibana (2020). IUCrJ 7, 761-766. 
A simple model for vacancy order and disorder in defective half-Heusler systems. N. Roth, T. Zhu & B. B. Iversen (2020). IUCrJ 7, 673-680. 
Crystal structure and magnetism in the S = 1/2 spin dimer compound NaCu2VP2O10. D. Urushihara, S. Kawaguchi, K. Fukuda & T. Asaka (2020). IUCrJ 7, 656-662. 
New zeolite-like RUB-5 and its related hydrous layer silicate RUB-6 structurally characterized by electron microscopy. Y. Krysiak, B. Marler, B. Barton, S. Plana-Ruiz, H. Gies, R. B. Neder & U. Kolb (2020). IUCrJ 7, 522-534. 
Expression and interactions of stereochemically active lone pairs and their relation to structural distortions and thermal conductivity. K. Tolborg, C. Gatti & B. B. Iversen (2020). IUCrJ 7, 480-489. 
Comparing the backfilling of mesoporous titania thin films with hole conductors of different sizes sharing the same mass density. R. S. Märkl, N. Hohn, E. Hupf, L. Bießmann, V. Körstgens, L. P. Kreuzer, G. Mangiapia, M. Pomm, A. Kriele, E. Rivard & P. Müller-Buschbaum (2020). IUCrJ 7, 268-275. 
fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins. J. Bergmann, M. Davidson, E. Oksanen, U. Ryde & D. Jayatilaka (2020). IUCrJ 7, 158-165. 
Synthesis, structure, magnetic and half-metallic properties of Co2−xRuxMnSi (x = 0, 0.25, 0.5, 0.75, 1) compounds. H. P. Zhang, W. B. Liu, X. F. Dai, X. M. Zhang, H. Y. Liu, X. Yu & G. D. Liu (2020). IUCrJ 7, 113-120. 
Operando X-ray scattering study of thermoelectric β-Zn4Sb3. L. Rabøl Jørgensen, C. Moeslund Zeuthen, K. Andersen Borup, M. Roelsgaard, N. Lau Nyborg Broge, J. Beyer & B. Brummerstedt Iversen (2020). IUCrJ 7, 100-104. 
High-pressure polymorphism in pyridine. N. Giordano, C. M. Beavers, B. J. Campbell, V. Eigner, E. Gregoryanz, W. G. Marshall, M. Peña-Álvarez, S. J. Teat, C. E. Vennari & S. Parsons (2020). IUCrJ 7, 58-70. 
Distinguishing contributions of ceramic matrix and binder metal to the plasticity of nanocrystalline cermets. X. Ge, X. Liu, C. Hou, H. Lu, F. Tang, X. Meng, W. Xu & X. Song (2020). IUCrJ 7, 42-48. 
Re-examining the crystal structure behaviour of nitrogen and methane. H. E. Maynard-Casely, J. R. Hester & H. E. A. Brand (2020). IUCrJ 7, https://doi.org/10.1107/S2052252520007460. 
R3c-type LnNiO3 (Ln = La, Ce, Nd, Pm, Gd, Tb, Dy, Ho, Er, Lu) half-metals with multiple Dirac cones: a potential class of advanced spintronic materials. X. Wang, G. Ding, Z. Cheng, H. Yuan, X.-L. Wang, T. Yang, R. Khenata & W. Wang (2019). IUCrJ 6, 990-995. 
Crystallographic insights into diamond-shaped 7M martensite in Ni–Mn–Ga ferromagnetic shape-memory alloys. Z.-B. Li, B. Yang, Y.-D. Zhang, C. Esling, X. Zhao & L. Zuo (2019). IUCrJ 6, 909-920. 
Energetics of interactions in the solid state of 2-hydroxy-8-X-quinoline derivatives (X = Cl, Br, I, S-Ph): comparison of Hirshfeld atom, X-ray wavefunction and multipole refinements. M. Woinska, M. Wanat, P. Taciak, T. Pawinski, W. Minor & K. Wozniak (2019). IUCrJ 6, 868-883. 
Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination. B. Wang, X. Zou & S. Smeets (2019). IUCrJ 6, 854-867. 
Magnetic field-induced magnetostructural transition and huge tensile superelasticity in an oligocrystalline Ni–Cu–Co–Mn–In microwire. Z. Chen, D. Cong, X. Sun, Y. Zhang, H. Yan, S. Li, R. Li, Z. Nie, Y. Ren & Y. Wang (2019). IUCrJ 6, 843-853. 
Structural changes during water-mediated amorphization of semiconducting two-dimensional thio­stannates. M. S. Hvid, H. S. Jeppesen, M. Miola, P. Lamagni, R. Su, K. M. Ø. Jensen & N. Lock (2019). IUCrJ 6, 804-814. 
Multifunctional behaviors in meta-magnetic shape-memory microwires. Z. Li & C. Esling (2019). IUCrJ 6, 784-785. 
Screening topological materials with a CsCl-type structure in crystallographic databases. L. Jin, X. M. Zhang, X. F. Dai, L. Y. Wang, H. Y. Liu & G. D. Liu (2019). IUCrJ 6, 688-694. 
Prediction of fully compensated ferrimagnetic spin-gapless semiconducting FeMnGa/Al/In half Heusler alloys. Y. J. Zhang, Z. H. Liu, Z. G. Wu & X. Q. Ma (2019). IUCrJ 6, 610-618. 
Theoretical study of charge-transport and optical properties of organic crystals: 4,5,9,10-pyrenedi­imides. J.-D. Huang, K. Yu, X. Huang, D. Chen, J. Wen, S. Cheng & H. Ma (2019). IUCrJ 6, 603-609. 
Computational and materials structural science. C. R. A. Catlow (2019). IUCrJ 6, 501-502. 
Competition between cubic and tetragonal phases in all-d-metal Heusler alloys, X2−xMn1+xV (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x = 1, 0): a new potential direction of the Heusler family. Y. Han, M. Wu, Y. Feng, Z. Cheng, T. Lin, T. Yang, R. Khenata & X. Wang (2019). IUCrJ 6, 465-472. 
Understanding the formation of multiply twinned structure in decahedral intermetallic nanoparticles. C. Liang & Y. Yu (2019). IUCrJ 6, 447-453. 
Stress-induced detwinning and martensite transformation in an austenite Ni–Mn–Ga alloy with martensite cluster under uniaxial loading. L. Hou, Y. Niu, Y. Dai, L. Ba, Y. Fautrelle, Z. Li, B. Yang, C. Esling & X. Li (2019). IUCrJ 6, 366-372. 
Shedding light on decahedral nanoparticle catalysts. A. Slabon (2019). IUCrJ 6, 344-345. 
Examination of well ordered nanonetwork materials by real- and reciprocal-space imaging. P.-T. Chiu, Y.-C. Chien, P. Georgopanos, Y.-S. Sun, A. Avgeropoulos & R.-M. Ho (2019). IUCrJ 6, 259-266. 
Site preference and tetragonal distortion in palladium-rich Heusler alloys. M. Wu, Y. Han, A. Bouhemadou, Z. Cheng, R. Khenata, M. Kuang, X. Wang, T. Yang, H. Yuan & X. Wang (2019). IUCrJ 6, 218-225. 
Robust manipulation of magnetism in LaAO3/BaTiO3 (A = Fe, Mn and Cr) superstructures by ferroelectric polarization. D. Chen, G. Zhang, Z. Cheng, S. Dong & Y. Wang (2019). IUCrJ 6, 189-196. 
A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data. J. van de Streek, E. Alig, S. Parsons & L. Vella-Zarb (2019). IUCrJ 6, 136-144. 
Structure model of γ-Al2O3 based on planar defects. M. Rudolph, M. Motylenko & D. Rafaja (2019). IUCrJ 6, 116-127. 
Deformation pathway and defect generation in crystals: a combined group theory and graph theory description. Y. Gao, Y. Wang & Y. Zhang (2019). IUCrJ 6, 96-104. 
Committee machine that votes for similarity between materials. D.-N. Nguyen, T.-L. Pham, V.-C. Nguyen, T.-D. Ho, T. Tran, K. Takahashi & H.-C. Dam (2018). IUCrJ 5, 830-840. 
Self-adapted clustering of solute atoms into a confined two-dimensional prismatic platelet with an ellipse-like quasi-unit cell. H. Xie, J. Bai, H. Pan, X. Pang, Y. Ren, S. Sun, L. Wang, H. Zhao, B. Liu & G. Qin (2018). IUCrJ 5, 823-829. 
Tailoring structural and magnetic properties of Mn3−xFexGa alloys towards multifunctional applications. Z. H. Liu, Z. J. Tang, J. G. Tan, Y. J. Zhang, Z. G. Wu, X. T. Wang, G. D. Liu & X. Q. Ma (2018). IUCrJ 5, 794-800. 
Structure determination and crystal chemistry of large repeat mixed-layer hexaferrites. C. Delacotte, G. F. S. Whitehead, M. J. Pitcher, C. M. Robertson, P. M. Sharp, M. S. Dyer, J. Alaria, J. B. Claridge, G. R. Darling, D. R. Allan, G. Winter & M. J. Rosseinsky (2018). IUCrJ 5, 681-698. 
Sr2Pt8−xAs: a layered incommensurately modulated metal with saturated resistivity. E. Martino, A. Arakcheeva, G. Autès, A. Pisoni, M. D. Bachmann, K. A. Modic, T. Helm, O. V. Yazyev, P. J. W. Moll, L. Forró & S. Katrych (2018). IUCrJ 5, 470-477. 
Monoclinic distortion, polarization rotation and piezoelectricity in the ferroelectric Na0.5Bi0.5TiO3. H. Choe, J. Bieker, N. Zhang, A. M. Glazer, P. A. Thomas & S. Gorfman (2018). IUCrJ 5, 417-427. 
Model-free reconstruction of magnetic correlations in frustrated magnets. N. Roth, A. F. May, F. Ye, B. C. Chakoumakos & B. B. Iversen (2018). IUCrJ 5, 410-416. 
Decoupling anion-ordering and spin-Peierls transitions in a strongly one-dimensional organic conductor with a chessboard structure, (o-Me2TTF)2NO3. O. Jeannin, E. W. Reinheimer, P. Foury-Leylekian, J.-P. Pouget, P. Auban-Senzier, E. Trzop, E. Collet & M. Fourmigué (2018). IUCrJ 5, 361-372. 
Heterogeneous local order in self-assembled nanoparticle films revealed by X-ray cross-correlations. F. Lehmkühler, F. Schulz, M. A. Schroer, L. Frenzel, H. Lange & G. Grübel (2018). IUCrJ 5, 354-360. 
π–π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-tri­aza­acephenanthrylene. K. Ostrowska, D. Ceresoli, K. Stadnicka, M. Gryl, M. Cazzaniga, R. Soave, B. Musielak, Ł.J. Witek, P. Goszczycki, J. Grolik & A. M. Turek (2018). IUCrJ 5, 335-347. 
Molecular dynamics study of tridymite. A. Takada, K. J. Glaser, R. G. Bell & C. R. A. Catlow (2018). IUCrJ 5, 325-334. 
Multiple-scale structures: from Faraday waves to soft-matter quasicrystals. S. Savitz, M. Babadi & R. Lifshitz (2018). IUCrJ 5, 247-268. 
Pressure-induced coherent sliding-layer transition in the excitonic insulator Ta2NiSe5. A. Nakano, K. Sugawara, S. Tamura, N. Katayama, K. Matsubayashi, T. Okada, Y. Uwatoko, K. Munakata, A. Nakao, H. Sagayama, R. Kumai, K. Sugimoto, N. Maejima, A. Machida, T. Watanuki & H. Sawa (2018). IUCrJ 5, 158-165. 
Deciphering mineralogical changes and carbonation development during hydration and ageing of a consolidated ternary blended cement paste. F. Claret, S. Grangeon, A. Loschetter, C. Tournassat, W. De Nolf, N. Harker, F. Boulahya, S. Gaboreau, Y. Linard, X. Bourbon, A. Fernandez-Martinez & J. Wright (2018). IUCrJ 5, 150-157. 
Local-scale structures across the morphotropic phase boundary in PbZr1−xTixO3. N. Zhang, H. Yokota, A. M. Glazer, D. A. Keen, S. Gorfman, P. A. Thomas, W. Ren & Z.-G. Ye (2018). IUCrJ 5, 73-81. 
Determination of atomic vacancies in InAs/GaSb strained-layer superlattices by atomic strain. H. Kim, Y. Meng, J.-H. Kwon, J.-L. Rouviére & J. M. Zuo (2018). IUCrJ 5, 67-72. 
Phase transition and magnetocaloric properties of Mn50Ni42−xCoxSn8 (0 ≤ x ≤ 10) melt-spun ribbons. Z. Li, Y. Jiang, Z. Li, C. F. Sánchez Valdés, J. L. Sánchez Llamazares, B. Yang, Y. Zhang, C. Esling, X. Zhao & L. Zuo (2018). IUCrJ 5, 54-66. 
The structural science of functional materials. C. R. A. Catlow (2018). IUCrJ 5, 1-3. 
Rare earth-based quaternary Heusler compounds MCoVZ (M = Lu, Y; Z = Si, Ge) with tunable band characteristics for potential spintronic applications. X. Wang, Z. Cheng, G. Liu, X. Dai, R. Khenata, L. Wang & A. Bouhemadou (2017). IUCrJ 4, 758-768. 
Crystallographic features of the martensitic transformation and their impact on variant organization in the intermetallic compound Ni50Mn38Sb12 studied by SEM/EBSD. C. Zhang, Y. Zhang, C. Esling, X. Zhao & L. Zuo (2017). IUCrJ 4, 700-709. 
Charge-transport properties of 4-(1,2,2-tri­phenyl­vinyl)­aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening'. H. Ma, S. Chai, D. Chen & J.-D. Huang (2017). IUCrJ 4, 695-699. 
Bond softness sensitive bond-valence parameters for crystal structure plausibility tests. H. Chen & S. Adams (2017). IUCrJ 4, 614-625. 
Spin-reorientation magnetic transitions in Mn-doped SmFeO3. J. Kang, Y. Yang, X. Qian, K. Xu, X. Cui, Y. Fang, V. Chandragiri, B. Kang, B. Chen, A. Stroppa, S. Cao, J. Zhang & W. Ren (2017). IUCrJ 4, 598-603. 
Structural aspects of displacive transformations: what can optical microscopy contribute? Dehydration of Sm2(C2O4)3·10H2O as a case study. A. A. Matvienko, D. V. Maslennikov, B. A. Zakharov, A. A. Sidelnikov, S. A. Chizhik & E. V. Boldyreva (2017). IUCrJ 4, 588-597. 
Real-time powder diffraction studies of energy materials under non-equilibrium conditions. V. K. Peterson, J. E. Auckett & W.-K. Pang (2017). IUCrJ 4, 540-554. 
What is the best way to determine bond-valence parameters?. I. D. Brown (2017). IUCrJ 4, 514-515. 
Effect of swap disorder on the physical properties of the quaternary Heusler alloy PdMnTiAl: a first-principles study. G. Qin, W. Wu, S. Hu, Y. Tao, X. Yan, C. Jing, X. Li, H. Gu, S. Cao & W. Ren (2017). IUCrJ 4, 506-511. 
Classification of crystal structure using a convolutional neural network. W. B. Park, J. Chung, J. Jung, K. Sohn, S. P. Singh, M. Pyo, N. Shin & K.-S. Sohn (2017). IUCrJ 4, 486-494. 
The structure of denisovite, a fibrous nanocrystalline polytypic disordered `very complex' silicate, studied by a synergistic multi-disciplinary approach employing methods of electron crystallography and X-ray powder diffraction. I. V. Rozhdestvenskaya, E. Mugnaioli, M. Schowalter, M. U. Schmidt, M. Czank, W. Depmeier & A. Rosenauer (2017). IUCrJ 4, 223-242. 
Developments in the structural science of materials. C. R. A. Catlow (2017). IUCrJ 4, 199-201. 
The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine. X. Li, M. A. Neumann & J. van de Streek (2017). IUCrJ 4, 175-184. 
Can X-ray constrained Hartree-Fock wavefunctions retrieve electron correlation?. A. Genoni, L. H. R. Dos Santos, B. Meyer & P. Macchi (2017). IUCrJ 4, 136-146. 
Carrier concentration dependence of structural disorder in thermoelectric Sn1-xTe. M. Sist, E. M. Jensen Hedegaard, S. Christensen, N. Bindzus, K. F. F. Fischer, H. Kasai, K. Sugimoto & B. Brummerstedt Iversen (2016). IUCrJ 3, 377-388. 
Interpretation of diffuse scattering in the high-Tc superconductor HgBa2CuO4+[delta]. T. R. Welberry & D. J. Goossens (2016). IUCrJ 3, 309-318. 
Three-dimensional nanostructure determination from a large diffraction data set recorded using scanning electron nanodiffraction. Y. Meng & J.-M. Zuo (2016). IUCrJ 3, 300-308. 
Importance of diffuse scattering for materials science. H. Sawa (2016). IUCrJ 3, 298-299. 
Atomic structure and phason modes of the Sc-Zn icosahedral quasicrystal. T. Yamada, H. Takakura, H. Euchner, C. Pay Gómez, A. Bosak, P. Fertey & M. de Boissieu (2016). IUCrJ 3, 247-258. 
Quantum crystallographic charge density of urea. M. E. Wall (2016). IUCrJ 3, 237-246. 
Mysteries of icosahedral quasicrystals: how are the atoms arranged?. T. Ishimasa (2016). IUCrJ 3, 230-231. 
Challenges in the structural science of materials. C. R. A. Catlow (2016). IUCrJ 3, 226-227. 
Real-time direct and diffraction X-ray imaging of irregular silicon wafer breakage. A. Rack, M. Scheel & A. N. Danilewsky (2016). IUCrJ 3, 108-114. 
Cracks observed to propagate discontinuously on the millisecond timescale. B. K. Tanner (2016). IUCrJ 3, 86-87. 
Advanced electron crystallography through model-based imaging. S. Van Aert, A. De Backer, G. T. Martinez, A. J. den Dekker, D. Van Dyck, S. Bals & G. Van Tendeloo (2016). IUCrJ 3, 71-83. 
Yes, one can obtain better quality structures from routine X-ray data collection. W. F. Sanjuan-Szklarz, A. A. Hoser, M. Gutmann, A. Ø. Madsen & K. Woźniak (2016). IUCrJ 3, 61-70. 
Total scattering and pair distribution function analysis in modelling disorder in PZN (PbZn1/3Nb2/3O3). R. E. Whitfield, D. J. Goossens & T. R. Welberry (2016). IUCrJ 3, 20-31. 
Perovskites take the lead in local structure analysis. D. A. Keen (2016). IUCrJ 3, 8-9. 
Percolating hierarchical defect structures drive phase transformation in Ce1-xGdxO2-x/2: a total scattering study. M. Scavini, M. Coduri, M. Allieta, P. Masala, S. Cappelli, C. Oliva, M. Brunelli, F. Orsini & C. Ferrero (2015). IUCrJ 2, 511-522. 
Demonstration of thin film pair distribution function analysis (tfPDF) for the study of local structure in amorphous and crystalline thin films. K. M. Ø. Jensen, A. B. Blichfeld, S. R. Bauers, S. R. Wood, E. Dooryhée, D. C. Johnson, B. B. Iversen & S. J. L. Billinge (2015). IUCrJ 2, 481-489. 
Complexity at mesoscopic lengthscale. T. Egami (2015). IUCrJ 2, 479-480. 
Application of synchrotron through-the-substrate microdiffraction to crystals in polished thin sections. J. Rius, O. Vallcorba, C. Frontera, I. Peral, A. Crespi & C. Miravitlles (2015). IUCrJ 2, 452-463. 
Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges. P. Macchi, J.-M. Gillet, F. Taulelle, J. Campo, N. Claiser & C. Lecomte (2015). IUCrJ 2, 441-451. 
Recent developments in the structural science of materials. C. R. A. Catlow (2015). IUCrJ 2, 384-386. 
Serial snapshot crystallography for materials science with SwissFEL. C. Dejoie, S. Smeets, C. Baerlocher, N. Tamura, P. Pattison, R. Abela & L. B. McCusker (2015). IUCrJ 2, 361-370. 
Metadynamics studies of crystal nucleation. F. Giberti, M. Salvalaglio & M. Parrinello (2015). IUCrJ 2, 256-266. 
Advanced ensemble modelling of flexible macromolecules using X-ray solution scattering. G. Tria, H. D. T. Mertens, M. Kachala & D. I. Svergun (2015). IUCrJ 2, 207-217. 
High pressure and multiferroics materials: a happy marriage. E. Gilioli & L. Ehm (2014). IUCrJ 1, 590-603. 
EXAFS and XANES analysis of oxides at the nanoscale. A. Kuzmin & J. Chaboy (2014). IUCrJ 1, 571-589. 
Diffuse scattering and partial disorder in complex structures. T. R. Welberry & D. J. Goossens (2014). IUCrJ 1, 550-562. 
Nanocrystalline materials: recent advances in crystallographic characterization techniques. E. Ringe (2014). IUCrJ 1, 530-539. 
The first X-ray diffraction measurements on Mars. D. Bish, D. Blake, D. Vaniman, P. Sarrazin, T. Bristow, C. Achilles, P. Dera, S. Chipera, J. Crisp, R. T. Downs, J. Farmer, M. Gailhanou, D. Ming, J. M. Morookian, R. Morris, S. Morrison, E. Rampe, A. Treiman & A. Yen (2014). IUCrJ 1, 514-522. 
Capability of X-ray diffraction for the study of microstructure of metastable thin films. D. Rafaja, C. Wüstefeld, M. Dopita, M. Motylenko & C. Baehtz (2014). IUCrJ 1, 446-456. 
Molecular self-assembly of nylon-12 nanorods cylindrically confined to nanoporous alumina. Y. Cao, H. Wu, Y. Higaki, H. Jinnai & A. Takahara (2014). IUCrJ 1, 439-445. 
Application of Patterson-function direct methods to materials characterization. J. Rius (2014). IUCrJ 1, 291-304. 
Crystallography, materials and computation. C. R. A. Catlow (2014). IUCrJ 1, 200-201. 
Analysis of the structural continuity in twinned crystals in terms of pseudo-eigensymmetry of crystallographic orbits. M. A. Marzouki, B. Souvignier & M. Nespolo (2014). IUCrJ 1, 39-48. 

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