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Macromolecular
Soft Condensed 
Imaging and
Biological
Magnetic
Structures and
Crystallography 
Spectroscopy I15-1 Contact
Beamline Phone Number:
+44 (0) 1235 778144
Principal Beamline Scientist:
Dean Keeble
Tel: +44 (0) 1235 778391
E-mail: [email protected]
XPDF Manual
Science Group Leader
Philip Chater
Email: [email protected]
Tel: +44 (0)1235 778677
I15-1 XPDF: X-ray Pair Distribution Function
Status: Operational
Wavelength: 0.31, 0.19, 0.16 Å
Energy: 40, 65, 76 keV
Energy: 40, 65, 76 keV
These papers are all based at least in part on data gathered on beamline I15-1. If you have published a paper based on data from I15-1 which doesn't appear here, please send a reference (ideally including a DOI) to us.
35 items found for 2021 [total: 263]
A high energy x-ray diffraction study of amorphous Indomethacin Journal Of Pharmaceutical Sciences, 86 Dec 2021 DOI: 10.1016/j.xphs.2021.12.003
Journal Paper I15-1-X-ray Pair Distribution Function (XPDF)
Ordered oxygen vacancies in the lithium-rich oxide Li4CuSbO5.5, a triclinic structure type derived from the cubic rocksalt structure Inorganic Chemistry, 12 Dec 2021 DOI: 10.1021/acs.inorgchem.1c02882
Journal Paper B18-Core EXAFS I11-High Resolution Powder Diffraction I15-1-X-ray Pair Distribution Function (XPDF) open access
Lead thioarsenate system PbS‐As2S3 : glass formation, macroscopic and electric properties Journal Of The American Ceramic Society, Dec 2021 DOI: 10.1111/jace.18282
Journal Paper I15-1-X-ray Pair Distribution Function (XPDF)
Morphogenesis of magnetite mesocrystals: interplay between nanoparticle morphology and solvation shell Chemistry Of Materials, 161 Nov 2021 DOI: 10.1021/acs.chemmater.1c01941
Journal Paper I15-1-X-ray Pair Distribution Function (XPDF)
Liquid structure of a water-in-salt electrolyte with a remarkably asymmetric anion The Journal Of Physical Chemistry B, 22 Nov 2021 DOI: 10.1021/acs.jpcb.1c06759
Exploring the role of cluster formation in UiO family Hf metal–organic frameworks with in situ X-ray Pair Distribution Function analysis Journal Of The American Chemical Society, Nov 2021 DOI: 10.1021/jacs.1c06990
Structure and vibrational features of the protic ionic liquid 1,8-diazabicyclo[5.4.0]-undec-7-ene-8-ium bis(trifluoromethanesulfonyl)amide, [DBUH][TFSI] Journal Of Molecular Liquids, 108 Oct 2021 DOI: 10.1016/j.molliq.2021.117981
Journal Paper I15-1-X-ray Pair Distribution Function (XPDF)
Stoichiometry-controlled reversible lithiation capacity in nanostructured silicon nitrides enabled by in situ conversion reaction Acs Nano, Sept 2021 DOI: 10.1021/acsnano.1c06927
Structural and electrochemical properties of type VIII Ba8Ga16−δSn30+δ clathrate (δ ≈ 1) during lithiation Acs Applied Materials & Interfaces, Sept 2021 DOI: 10.1021/acsami.1c07240
Glassy behaviour of mechanically amorphised ZIF-62 isomorphs Chemical Communications, Aug 2021 DOI: 10.1039/D1CC03469C
Lithiation phase behaviors of metal oxide anodes and extra capacities Cell Reports Physical Science, 11 Aug 2021 DOI: 10.1016/j.xcrp.2021.100543
Electrochemical lithium alloying behavior of guest-free type II silicon clathrates The Journal Of Physical Chemistry C, Aug 2021 DOI: 10.1021/acs.jpcc.1c04020
Correlating local structure and sodium storage in hard carbon anodes: Insights from pair distribution function analysis and solid-state NMR Journal Of The American Chemical Society, Aug 2021 DOI: 10.1021/jacs.1c06058
Polymethylaluminoxane organic frameworks (sMAOF) – highly active supports for slurry phase ethylene polymerisation Catalysis Science & Technology, 15 Jul 2021 DOI: 10.1039/D1CY00767J
Combined EXAFS and XPDF analysis of calcium methoxide short-range structure Jul 2021
Conference Paper B18-Core EXAFS I15-1-X-ray Pair Distribution Function (XPDF)
A cathode additive improves lithium-ion batteries Jul 2021
Diamond Annual Review Highlight I15-1-X-ray Pair Distribution Function (XPDF)
Frustrated flexibility in metal-organic frameworks Nature Communications, 12 Jul 2021 DOI: 10.1038/s41467-021-24188-4
Monitoring the structure evolution of titanium oxide photocatalysts: From the molecular form via the amorphous state to the crystalline phase Chemistry – A European Journal, June 2021 DOI: 10.1002/chem.202101117
Liquid structure and dynamics in the choline acetate:urea 1:2 deep eutectic solvent The Journal Of Chemical Physics, 154 June 2021 DOI: 10.1063/5.0054048
Synthesis of layered metal hydroxide materials containing nickel, cobalt and copper June 2021
Thesis I15-1-X-ray Pair Distribution Function (XPDF)
Melting of hybrid organic–inorganic perovskites Nature Chemistry, 119 May 2021 DOI: 10.1038/s41557-021-00681-7
Journal Paper I15-1-X-ray Pair Distribution Function (XPDF)
Atomic-scale structural characterization of silver-doped phosphate-based glasses prepared by coacervation The Journal Of Physical Chemistry C, 16 May 2021 DOI: 10.1021/acs.jpcc.1c00363
Evolution of the local structure in the sol–gel synthesis of Fe3C nanostructures Inorganic Chemistry, 52 May 2021 DOI: 10.1021/acs.inorgchem.0c03692
A generalized method for high‐speed fluorination of metal oxides by spark plasma sintering yields Ta3O7F and TaO2F with high photocatalytic activity for oxygen evolution from water Advanced Materials, 42 Apr 2021 DOI: 10.1002/adma.202007434
Mixed hierarchical local structure in a disordered metal–organic framework Nature Communications, 12 Apr 2021 DOI: 10.1038/s41467-021-22218-9
Journal Paper E02-JEM ARM 300CF I15-1-X-ray Pair Distribution Function (XPDF) I22-Small angle scattering & Diffraction open access
Fe on molecular-layer MoS2 as inorganic Fe-S2-Mo motifs for light-driven nitrogen fixation to ammonia at elevated temperatures Chem Catalysis, 317 Apr 2021 DOI: 10.1016/j.checat.2021.03.002
Journal Paper I15-1-X-ray Pair Distribution Function (XPDF)
Generating the atomic pair distribution function without instrument or emission profile contributions Journal Of Applied Crystallography, 54 Apr 2021 DOI: 10.1107/S1600576721000765
Journal Paper I15-1-X-ray Pair Distribution Function (XPDF)
Stepwise collapse of a giant pore metal–organic framework Dalton Transactions, 38 Mar 2021 DOI: 10.1039/D1DT00881A
Observation of elemental inhomogeneity and its impact on ionic conductivity in Li‐conducting garnets prepared with different synthesis methods Advanced Energy And Sustainability Research, Feb 2021 DOI: 10.1002/aesr.202000109
Sb − 5s lone pair dynamics and collinear magnetic ordering in Ba2 FeSb Se5 Physical Review B, 103 Feb 2021 DOI: 10.1103/PhysRevB.103.054115
Journal Paper I15-1-X-ray Pair Distribution Function (XPDF)
Multiple structural components and their competition in the intermediate state of antiferroelectric Pb (Zr,Ti)O3 Physical Review B, 103 Feb 2021 DOI: 10.1103/PhysRevB.103.054113
Journal Paper I15-1-X-ray Pair Distribution Function (XPDF)
Revisiting metal fluorides as lithium-ion battery cathodes Nature Materials, 22 Jan 2021 DOI: 10.1038/s41563-020-00893-1
Journal Paper I15-1-X-ray Pair Distribution Function (XPDF)
Thermally-induced local structural transformations in Na0.5Bi0.5TiO3-KNbO3 ceramics Journal Of The European Ceramic Society, 35 Jan 2021 DOI: 10.1016/j.jeurceramsoc.2021.01.040
Journal Paper I15-1-X-ray Pair Distribution Function (XPDF)
Non-equilibrium metal oxides via reconversion chemistry in lithium-ion batteries Nature Communications, 12 Jan 2021 DOI: 10.1038/s41467-020-20736-6
The mediation of bond strain by vacancies and displacive disorder in A-site-deficient perovskites Acta Materialia, 7 Jan 2021 DOI: 10.1016/j.actamat.2021.116678
Journal Paper I15-1-X-ray Pair Distribution Function (XPDF)
- C. J. Benmore, S. R. Benmore, A. D. Edwards, C. D. Shrader, M. H. Bhat, B.r. Cherry, P. Smith, F. Gozzo, C. Shi, D. Smith, J. L. Yarger, S. R. Byrn, J. K. R. Weber, "A high energy x-ray diffraction study of amorphous Indomethacin", Journal Of Pharmaceutical Sciences, 86 (2021), DOI: 10.1016/j.xphs.2021.12.003
- Arnaud J. Perez, Andrij Vasylenko, T. Wesley Surta, Hongjun Niu, Luke M. Daniels, Laurence J. Hardwick, Matthew S. Dyer, John B. Claridge, Matthew J. Rosseinsky, "Ordered oxygen vacancies in the lithium-rich oxide Li4CuSbO5.5, a triclinic structure type derived from the cubic rocksalt structure", Inorganic Chemistry, 12 (2021), DOI: 10.1021/acs.inorgchem.1c02882
- B. Alrifai, M. Kassem, M. Bokova, M. Fourmentin, C. Poupin, J. Toufaily, E. Bychkov, "Lead thioarsenate system PbS‐As2S3 : glass formation, macroscopic and electric properties", Journal Of The American Ceramic Society (2021), DOI: 10.1111/jace.18282
- Julian Schlotheuber Né Brunner, Britta Maier, Sabrina L. J. Thoma, Felizitas Kirner, Igor A. Baburin, Dmitry Lapkin, Rose Rosenberg, Sebastian Sturm, Dameli Assalauova, Jerome Carnis, Young Yong Kim, Zhe Ren, Fabian Westermeier, Sebastian Theiss, Horst Borrmann, Sebastian Polarz, Alexander Eychmüller, Axel Lubk, Ivan A. Vartanyants, Helmut Cölfen, Mirijam Zobel, Elena V. Sturm, "Morphogenesis of magnetite mesocrystals: interplay between nanoparticle morphology and solvation shell", Chemistry Of Materials, 161 (2021), DOI: 10.1021/acs.chemmater.1c01941
- Alessandro Triolo, Valerio Di Lisio, Fabrizio Lo Celso, Giovanni B. Appetecchi, Barbara Fazio, Philip A. Chater, Andrea Martinelli, Fabio Sciubba, Olga Russina, "Liquid structure of a water-in-salt electrolyte with a remarkably asymmetric anion", The Journal Of Physical Chemistry B, 22 (2021), DOI: 10.1021/acs.jpcb.1c06759
- Francesca C. N. Firth, Michael W. Gaultois, Yue Wu, Joshua M. Stratford, Dean S. Keeble, Clare P. Grey, Matthew J. Cliffe, "Exploring the role of cluster formation in UiO family Hf metal–organic frameworks with in situ X-ray Pair Distribution Function analysis", Journal Of The American Chemical Society (2021), DOI: 10.1021/jacs.1c06990
- Alessandro Triolo, Annalisa Paolone, Angelo Sarra, Francesco Trequattrini, Oriele Palumbo, Giovanni Battista Appetecchi, Fabrizio Lo Celso, Philip A. Chater, Olga Russina, "Structure and vibrational features of the protic ionic liquid 1,8-diazabicyclo[5.4.0]-undec-7-ene-8-ium bis(trifluoromethanesulfonyl)amide, [DBUH][TFSI]", Journal Of Molecular Liquids, 108 (2021), DOI: 10.1016/j.molliq.2021.117981
- Asbjørn Ulvestad, Marte O. Skare, Carl Erik Foss, Henrik Krogsæter, Jakob F. Reichstein, Thomas J. Preston, Jan Petter Mæhlen, Hanne F. Andersen, Alexey Y. Koposov, "Stoichiometry-controlled reversible lithiation capacity in nanostructured silicon nitrides enabled by in situ conversion reaction", Acs Nano (2021), DOI: 10.1021/acsnano.1c06927
- Andrew Dopilka, Amanda Childs, Alexander Ovchinnikov, Ran Zhao, Svilen Bobev, Xihong Peng, Candace Chan, "Structural and electrochemical properties of type VIII Ba8Ga16−δSn30+δ clathrate (δ ≈ 1) during lithiation", Acs Applied Materials & Interfaces (2021), DOI: 10.1021/acsami.1c07240
- Michael F. Thorne, Adam F. Sapnik, Lauren N. Mchugh, Alice M. Bumstead, Celia Castillo-Blas, Dean S. Keeble, Maria Diaz-Lopez, Philip A. Chater, David A. Keen, Thomas D. Bennett, "Glassy behaviour of mechanically amorphised ZIF-62 isomorphs", Chemical Communications (2021), DOI: 10.1039/D1CC03469C
- Xiao Hua, Phoebe Allan, Harry S. Geddes, Elizabeth Castillo-Martinez, Philip A. Chater, Thomas S. Dean, Arianna Minelli, Peter G. Bruce, Andrew L. Goodwin, "Lithiation phase behaviors of metal oxide anodes and extra capacities", Cell Reports Physical Science, 11 (2021), DOI: 10.1016/j.xcrp.2021.100543
- Andrew Dopilka, Amanda Childs, Svilen Bobev, Candace Chan, "Electrochemical lithium alloying behavior of guest-free type II silicon clathrates", The Journal Of Physical Chemistry C (2021), DOI: 10.1021/acs.jpcc.1c04020
- Joshua M. Stratford, Annette K. Kleppe, Dean S. Keeble, Philip A. Chater, Seyyed Shayan Meysami, Christopher J. Wright, Jerry Barker, Maria-Magdalena Titirici, Phoebe K. Allan, Clare P. Grey, "Correlating local structure and sodium storage in hard carbon anodes: Insights from pair distribution function analysis and solid-state NMR", Journal Of The American Chemical Society (2021), DOI: 10.1021/jacs.1c06058
- Alexander F. R. Kilpatrick, Harry S. Geddes, Zoe R. Turner, Jean-Charles Buffet, Andrew L. Goodwin, Dermot O'Hare, "Polymethylaluminoxane organic frameworks (sMAOF) – highly active supports for slurry phase ethylene polymerisation", Catalysis Science & Technology, 15 (2021), DOI: 10.1039/D1CY00767J
- [Conference Paper] Thokozile Kathyola, Elizabet Willneff, Sven Schroeder, Giannantonio Cibin, Philip Chater, "Combined EXAFS and XPDF analysis of calcium methoxide short-range structure" (2021)
- [Diamond Annual Review Highlight] Maria Diaz-Lopez, Philip Chater, "A cathode additive improves lithium-ion batteries" (2021)
- Roman Pallach, Julian Keupp, Kai Terlinden, Louis Frentzel-Beyme, Marvin Kloß, Andrea Machalica, Julia Kotschy, Suresh K. Vasa, Philip A. Chater, Christian Sternemann, Michael T. Wharmby, Rasmus Linser, Rochus Schmid, Sebastian Henke, "Frustrated flexibility in metal-organic frameworks", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-24188-4
- Ezgi Onur Sahin, Yitao Dai, Candace Chan, Harun Tuysuz, Wolfgang Schmidt, Joohyun Lim, Siyuan Zhang, Cristina Scheu, Claudia Weidenthaler, "Monitoring the structure evolution of titanium oxide photocatalysts: From the molecular form via the amorphous state to the crystalline phase", Chemistry – A European Journal (2021), DOI: 10.1002/chem.202101117
- Alessandro Triolo, Maria Enrica Di Pietro, Andrea Mele, Fabrizio Lo Celso, Martin Brehm, Valerio Di Lisio, Andrea Martinelli, Philip Chater, Olga Russina, "Liquid structure and dynamics in the choline acetate:urea 1:2 deep eutectic solvent", The Journal Of Chemical Physics, 154 (2021), DOI: 10.1063/5.0054048
- [Thesis] Kurt Lawson, "Synthesis of layered metal hydroxide materials containing nickel, cobalt and copper" (2021)
- Bikash Kumar Shaw, Ashlea R. Hughes, Maxime Ducamp, Stephen Moss, Anup Debnath, Adam F. Sapnik, Michael F. Thorne, Lauren N. Mchugh, Andrea Pugliese, Dean S. Keeble, Philip Chater, Juan M. Bermudez-Garcia, Xavier Moya, Shyamal K. Saha, David A. Keen, François-Xavier Coudert, Frédéric Blanc, Thomas Bennett, "Melting of hybrid organic–inorganic perovskites", Nature Chemistry, 119 (2021), DOI: 10.1038/s41557-021-00681-7
- B. A. Kyffin, D. M. Pickup, G. Mountjoy, F. Foroutan, I. Abrahams, D. Carta, "Atomic-scale structural characterization of silver-doped phosphate-based glasses prepared by coacervation", The Journal Of Physical Chemistry C, 16 (2021), DOI: 10.1021/acs.jpcc.1c00363
- Matthew S. Chambers, Dean S. Keeble, Dean Fletcher, Joseph A. Hriljac, Zoe Schnepp, "Evolution of the local structure in the sol–gel synthesis of Fe3C nanostructures", Inorganic Chemistry, 52 (2021), DOI: 10.1021/acs.inorgchem.0c03692
- Martin Alexander Lange, Ibrahim Khan, Phil Opitz, Jens Hartmann, Muhammad Ashraf, Ahsanulhaq Qurashi, Leon Prädel, Martin Panthofer, Antje Cossmer, Jens Pfeifer, Fabian Simon, Marcus Von Der Au, Björn Meermann, Mihail Mondeshki, Muhammad Nawaz Tahir, Wolfgang Tremel, "A generalized method for high‐speed fluorination of metal oxides by spark plasma sintering yields Ta3O7F and TaO2F with high photocatalytic activity for oxygen evolution from water", Advanced Materials, 42 (2021), DOI: 10.1002/adma.202007434
- Adam F. Sapnik, Irene Bechis, Sean M. Collins, Duncan N. Johnstone, Giorgio Divitini, Andrew J. Smith, Philip A. Chater, Matthew A. Addicoat, Timothy Johnson, David A. Keen, Kim E. Jelfs, Thomas D. Bennett, "Mixed hierarchical local structure in a disordered metal–organic framework", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-22218-9
- Jianwei Zheng, Lilin Lu, Konstantin Lebedev, Simson Wu, Pu Zhao, Ian J. Mcpherson, Tai-Sing Wu, Ryuichi Kato, Yiyang Li, Ping-Luen Ho, Guangchao Li, Linlu Bai, Jianhui Sun, Dharmalingam Prabhakaran, Robert A. Taylor, Yun-Liang Soo, Kazu Suenaga, Shik Chi Edman Tsang, "Fe on molecular-layer MoS2 as inorganic Fe-S2-Mo motifs for light-driven nitrogen fixation to ammonia at elevated temperatures", Chem Catalysis, 317 (2021), DOI: 10.1016/j.checat.2021.03.002
- Alan A. Coelho, Philip A. Chater, Michael J. Evans, "Generating the atomic pair distribution function without instrument or emission profile contributions", Journal Of Applied Crystallography, 54, 444 - 453 (2021), DOI: 10.1107/S1600576721000765
- Adam F. Sapnik, Duncan N. Johnstone, Sean M. Collins, Giorgio Divitini, Alice M. Bumstead, Christopher W. Ashling, Philip A. Chater, Dean S. Keeble, Timothy Johnson, David A. Keen, Thomas D. Bennett, "Stepwise collapse of a giant pore metal–organic framework", Dalton Transactions, 38 (2021), DOI: 10.1039/D1DT00881A
- J. Mark Weller, Andrew Dopilka, Candace K. Chan, "Observation of elemental inhomogeneity and its impact on ionic conductivity in Li‐conducting garnets prepared with different synthesis methods", Advanced Energy And Sustainability Research (2021), DOI: 10.1002/aesr.202000109
- Stefan Maier, Michael W. Gaultois, Nami Matsubara, Wesley Surta, Francoise Damay, Sylvie Hebert, Vincent Hardy, David Berthebaud, Franck Gascoin, "Sb − 5s lone pair dynamics and collinear magnetic ordering in Ba2 FeSb Se5", Physical Review B, 103 (2021), DOI: 10.1103/PhysRevB.103.054115
- Zheyi An, Hiroko Yokota, Nan Zhang, Marek Paściak, Jan Fábry, Miloš Kopecký, Jiří Kub, Guanjie Zhang, Mike Glazer, Thomas R. Welberry, Wei Ren, Zuo-Guang Ye, "Multiple structural components and their competition in the intermediate state of antiferroelectric Pb (Zr,Ti)O3", Physical Review B, 103 (2021), DOI: 10.1103/PhysRevB.103.054113
- Xiao Hua, Alexander S. Eggeman, Elizabeth Castillo-Martinez, Rosa Robert, Harry S. Geddes, Ziheng Lu, Chris J. Pickard, Wei Meng, Kamila M. Wiaderek, Nathalie Pereira, Glenn G. Amatucci, Paul A. Midgley, Karena W. Chapman, Ullrich Steiner, Andrew L. Goodwin, Clare Grey, "Revisiting metal fluorides as lithium-ion battery cathodes", Nature Materials, 22 (2021), DOI: 10.1038/s41563-020-00893-1
- Ge Wang, Anton Goetzee-Barral, Zhilun Lu, Dean S. Keeble, David A. Hall, "Thermally-induced local structural transformations in Na0.5Bi0.5TiO3-KNbO3 ceramics", Journal Of The European Ceramic Society, 35 (2021), DOI: 10.1016/j.jeurceramsoc.2021.01.040
- Xiao Hua, Phoebe K. Allan, Chen Gong, Philip A. Chater, Ella M. Schmidt, Harry S. Geddes, Alex W. Robertson, Peter G. Bruce, Andrew L. Goodwin, "Non-equilibrium metal oxides via reconversion chemistry in lithium-ion batteries", Nature Communications, 12 (2021), DOI: 10.1038/s41467-020-20736-6
- I. Levin, V. Krayzman, H. Y. Playford, J. C. Woicik, R. Maier, Z. Lu, A. Bruma, M. Eremenko, M. G. Tucker, "The mediation of bond strain by vacancies and displacive disorder in A-site-deficient perovskites", Acta Materialia, 7 (2021), DOI: 10.1016/j.actamat.2021.116678
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