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Correlation of the Madelung constant and I—M—I bonding angle with cohesive energy contributions in layered metal diiodides (MI2) with CdI2 (2H polytype) structure Acta Cryst. B (IF 2.048) Pub Date : 2020-12-07 Valeri S. Harutyunyan
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Ca‐doped rare earth perovskite materials for tailored exsolution of metal nanoparticles Acta Cryst. B (IF 2.048) Pub Date : 2020-12-07 Lorenz Lindenthal; Thomas Ruh; Raffael Rameshan; Harald Summerer; Andreas Nenning; Christopher Herzig; Stefan Löffler; Andreas Limbeck; Alexander Karl Opitz; Peter Blaha; Christoph Rameshan
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Single crystals of ferroelectric lithium niobate–tantalate LiNb1–xTaxO3 solid solutions for high‐temperature sensor and actuator applications Acta Cryst. B (IF 2.048) Pub Date : 2020-12-07 Dmitry Roshchupkin; Evgenii Emelin; Olga Plotitcyna; Fahrtdinov Rashid; Dmitry Irzhak; Vasilii Karandashev; Tatiana Orlova; Natalya Targonskaya; Sergey Sakharov; Anatolii Mololkin; Boris Redkin; Holger Fritze; Yuri Suhak; Dmitry Kovalev; Simone Vadilonga; Luc Ortega; Wolfram Leitenberger
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Two conformational polymorphs of 4‐methylhippuric acid Acta Cryst. B (IF 2.048) Pub Date : 2020-12-07 Marilia Guillén; Asiloé J. Mora; Lusbely M. Belandria; Luis E. Seijas; Jeans W. Ramírez; José L. Burgos; Luis Rincón; Gerzon E. Delgado
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Distorted Te nets in the modulated crystal structures of RETe1.94(1) (RE = La, Pr, Nd) Acta Cryst. B (IF 2.048) Pub Date : 2020-11-17 Poddig, H.; Doert, T.
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Flux growth, structure refinement and Mössbauer studies of Fe1–xGaxBO3 single crystals Acta Cryst. B (IF 2.048) Pub Date : 2020-12-07 Ekaterina S. Smirnova; Nikita I. Snegirev; Igor S. Lyubutin; Sergey S. Starchikov; Vladimir V. Artemov; Marianna V. Lyubutina; Sergey V. Yagupov; Mark B. Strugatsky; Yuliya A. Mogilenec; Kira A. Seleznyova; Olga A. Alekseeva
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Structure and stability of γ1‐AuZn2.1: a γ‐brass‐related complex phase in the Au–Zn System Acta Cryst. B (IF 2.048) Pub Date : 2020-12-07 Biplab Koley; Srinivasa Thimmaiah; Sven Lidin; Partha P. Jana
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Fine details of crystal structure and atomic vibrations in YbB12 with a metal–insulator transition Acta Cryst. B (IF 2.048) Pub Date : 2020-12-07 Nadezhda Bolotina; Olga Khrykina; Andrey Azarevich; Sergey Gavrilkin; Nikolay Sluchanko
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Single crystal X‐ray structure determination and temperature‐dependent structural studies of the smectogenic compound 7OS5 Acta Cryst. B (IF 2.048) Pub Date : 2020-12-07 Aleksandra Deptuch; Teresa Jaworska-Gołąb; Joachim Kusz; Maria Książek; Keigo Nagao; Takashi Matsumoto; Akihito Yamano; Mirosława D. Ossowska-Chruściel; Janusz Chruściel; Monika Marzec
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Crystal design by CH…N and N…N interactions: high‐pressure structures of high‐nitrogen‐content azido‐triazolopyridazines compounds Acta Cryst. B (IF 2.048) Pub Date : 2020-12-07 Anna Olejniczak; Anna Katrusiak; Marcin Podsiadło; Andrzej Katrusiak
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Fundamental aspects of symmetry and order parameter coupling for martensitic transition sequences in Heusler alloys. Erratum Acta Cryst. B (IF 2.048) Pub Date : 2020-11-02 Carpenter, M.A.; Howard, C.J.
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In and out: crystal engineering for reversible iodine uptake Acta Cryst. B (IF 2.048) Pub Date : 2020-09-23 Guillermo Minguez Espallargas
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Looking at local classical and quantum forces in stable crystals using multipole‐model refined electron densities and orbital‐free DFT approximations Acta Cryst. B (IF 2.048) Pub Date : 2020-10-05 Carlo Gatti
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Three different Ge environments in a new Sr5CuGe9O24 phase synthesized at high pressure and high temperature Acta Cryst. B (IF 2.048) Pub Date : 2020-08-20 Holger Klein; Stéphanie Kodjikian; Rémy Philippe; Lei Ding; Claire V. Colin; Céline Darie; Pierre Bordet
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On the crystal structures and phase transitions of hydrates in the binary dimethyl sulfoxide–water system Acta Cryst. B (IF 2.048) Pub Date : 2020-08-20 A. D. Fortes; J. Ponsonby; O. Kirichek; V. García-Sakai
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Morphology of the GdVO4 crystal: first‐principles studies Acta Cryst. B (IF 2.048) Pub Date : 2020-08-20 Emiliana-Laura Andreici Eftimie; Nicolae M. Avram; Christian Jelsch; Mirela Nicolov
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Mechanistic insights into defect generation and tuning of optical properties in Zn1−xFexAl2O4(0.01 ≤ x ≤ 0.40) nanocrystals Acta Cryst. B (IF 2.048) Pub Date : 2020-08-20 Megha Jain; Manju; Pargam Vashishtha; Govind Gupta; Anil Kumar Sinha; Mukul Gupta; Ankush Vij; Anup Thakur
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Orbital‐free quantum crystallography: view on forces in crystals Acta Cryst. B (IF 2.048) Pub Date : 2020-08-20 Vladimir Tsirelson; Adam Stash
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0D to 3D PrIII metal–organic networks crystal engineered for optimal iodine adsorption Acta Cryst. B (IF 2.048) Pub Date : 2020-08-20 Faezeh Moghzi; Janet Soleimannejad; Hamid Emadi; Jan Janczak
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New examples of non‐cooperative octahedral tilting in a double perovskite: phase transitions in K3GaF6 Acta Cryst. B (IF 2.048) Pub Date : 2020-08-20 Graham King
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High-pressure preference for reduced water content in porous zinc aspartate hydrates Acta Cryst. B (IF 2.048) Pub Date : 2020-08-28 Roszak, K.; Katrusiak, A.
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The X‐ray constrained wavefunction of the [Mn(CO)4{(C6H5)2P‐S‐C(Br2)‐P(C6H5)2}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions Acta Cryst. B (IF 2.048) Pub Date : 2020-09-23 Juan F. Van der Maelen; Mario Ceroni; Javier Ruiz
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C60 in a peptidic cage: a case of symmetry mismatch studied by crystallography and solid‐state NMR Acta Cryst. B (IF 2.048) Pub Date : 2020-09-23 Miroslaw Gilski; Piotr Bernatowicz; Arkadiusz Sakowicz; Marek P. Szymański; Aldona Zalewska; Agnieszka Szumna; Mariusz Jaskólski
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Nickel(II) complexes based on l-amino-acid-derived ligands: synthesis, characterization and study of the role of the supramolecular structure in carbon dioxide capture Acta Cryst. B (IF 2.048) Pub Date : 2020-09-03 Rivas Marquina, A.; Movilla, F.; Sánchez Montilva, O.C.; Rentschler, E.; Carrella, L.; Albores, P.; Di Salvo, F.
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A new Tl4.86Fe0.82Hf1.18(MoO4)6 ternary molybdate: crystal structure and properties Acta Cryst. B (IF 2.048) Pub Date : 2020-09-23 Nataliya E. Novikova; Victoria G. Grossman; Bair G. Bazarov; Igor A. Verin; Alexander P. Dudka; Sergei Yu. Stefanovich; Jibzema G. Bazarova
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Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π‐stacking interactions Acta Cryst. B (IF 2.048) Pub Date : 2020-09-23 Bhupendra P. Mali; Soumya Ranjan Dash; Shrikant B. Nikam; Anisha Puthuvakkal; Kumar Vanka; Kochunnoonny Manoj; Rajesh G. Gonnade
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A re‐interpretation of the structure of the silver borate, Ag16B4O10, in the light of the extended Zintl–Klemm concept Acta Cryst. B (IF 2.048) Pub Date : 2020-09-23 Angel Vegas; H. Donald Brooke Jenkins
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Twinning in SnO2-based ceramics doped with CoO- and Nb2O5: morphology of multiple twins revealed by electron backscatter diffraction Acta Cryst. B (IF 2.048) Pub Date : 2020-09-15 Padrón-Navarta, J.A.; Barou, F.; Daneu, N.
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Li4Ru2OCl10·10H2O: crystal structure, magnetic properties and bonding interactions in ruthenium‐oxo complexes Acta Cryst. B (IF 2.048) Pub Date : 2020-09-23 Ranuri S Dissanayaka Mudiyanselage; Madalynn Marshall; Tai Kong; Weiwei Xie
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Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties Acta Cryst. B (IF 2.048) Pub Date : 2020-09-23 Mehrnaz Khalaji; Aneta Wróblewska; Ewelina Wielgus; Grzegorz D. Bujacz; Marta K. Dudek; Marek J. Potrzebowski
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Triple molybdates K3–xNa1+xM4(MoO4)6 (M = Ni, Mg, Co) and K3+xLi1–xMg4(MoO4)6 isotypic with II‐Na3Fe2(AsO4)3 and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity Acta Cryst. B (IF 2.048) Pub Date : 2020-09-23 Oksana A. Gulyaeva; Zoya A. Solodovnikova; Sergey F. Solodovnikov; Evgeniya S. Zolotova; Yuliya G. Mateyshina; Nikolai F. Uvarov
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Structural and optical characterization of Er‐doped CaMoO4 down‐converting phosphors Acta Cryst. B (IF 2.048) Pub Date : 2020-09-23 Puneet Kaur; Rajesh Kumar; Shreya Davessar; Atul Khanna
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Crystal structures and phase transitions of imidazolium hypodiphosphates Acta Cryst. B (IF 2.048) Pub Date : 2020-09-23 Daria Budzikur; Przemysław Szklarz; Vasyl Kinzhybalo; Katarzyna A. Ślepokura
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Crystal structures of alpha and beta modifications of Mn as packing of tetrahedral helices extracted from a four‐dimensional {3, 3, 5} polytope Acta Cryst. B (IF 2.048) Pub Date : 2020-10-05 Alexander Talis; Ayal Everstov; Valentin Kraposhin
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ChemEnv: a fast and robust coordination environment identification tool. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-21 David Waroquiers,Janine George,Matthew Horton,Stephan Schenk,Kristin A Persson,Gian Marco Rignanese,Xavier Gonze,Geoffroy Hautier
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Complex minerals preserve natural geochemically important nanoscale metal oxide clusters. Acta Cryst. B (IF 2.048) Pub Date : 2020-08-07 Peter C Burns
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σ-Hole interactions in small-molecule compounds containing divalent sulfur groups R1-S-R2. Acta Cryst. B (IF 2.048) Pub Date : 2020-08-07 Albert S Lundemba,Dikima D Bibelayi,Peter A Wood,Juliette Pradon,Zéphyrin G Yav
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Melting points of one- and two-component molecular crystals as effective characteristics for rational design of pharmaceutical systems. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-22 German Perlovich
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Monoclinic SmAl3(BO3)4: synthesis, structural and spectroscopic properties. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-22 A S Oreshonkov,N P Shestakov,M S Molokeev,A S Aleksandrovsky,I A Gudim,V L Temerov,S V Adichtchev,A M Pugachev,I V Nemtsev,E I Pogoreltsev,Y G Denisenko
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Looking deeper into molecular structures with Z' > 1. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-22 Gervais Chapuis
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Mechanical behavior and phase change of alkali-silica reaction products under hydrostatic compression. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-22 Guoqing Geng,Zhenguo Shi,Andreas Leemann,Konstantin Glazyrin,Annette Kleppe,Dominik Daisenberger,Sergey Churakov,Barbara Lothenbach,Erich Wieland,Rainer Dähn
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A positive to negative uniaxial thermal expansion crossover in an organic benzothienobenzothiophene structure. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-22 Dan G Dumitrescu,Gilles H Roche,Joël J E Moreau,Olivier J Dautel,Arie van der Lee
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Crystal Structures. Patterns and Symmetry. By Michael O'Keeffe and Bruce G. Hyde. Dover, 2020. Paperback, pp. xvi+461. Price USD 39.95. ISBN 978-0-486-83654-6. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-20 Massimo Nespolo
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Identifying and characterizing translationally modulated molecular crystal structures. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-15 Carolyn Pratt Brock,Robin Taylor
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The effective volumes of waters of crystallization: general organic solids. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-15 Leslie Glasser
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Zero-obliquity twin lattice quasi-symmetry threefold twinning in 1-{(R)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-15 Massimo Nespolo,Rebecca W Smaha,Sean Parkin
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Investigation of thermal behavior of mixed-valent iron borates vonsenite and hulsite containing [OM4]n+ and [OM5]n+ oxocentred polyhedra by in situ high-temperature Mössbauer spectroscopy, X-ray diffraction and thermal analysis. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-13 Yaroslav P Biryukov,Almaz L Zinnatullin,Rimma S Bubnova,Farit G Vagizov,Andrey P Shablinskii,Stanislav K Filatov,Vladimir V Shilovskikh,Igor V Pekov
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Crystal and molecular structure of [Ni{2-H2NC(=O)C5H4N}2(H2O)2][Ni{2,6-(O2C)2C5H3N}2]·4.67H2O; DFT studies on hydrogen bonding energies in the crystal. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-13 Mohammad Chahkandi,Abolfazl Keivanloo Shahrestanaki,Masoud Mirzaei,Muhammad Nawaz Tahir,Joel T Mague
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Crystal forms and phase transformation of 1,5-pentanediamine-terephthalate: a bio-based nylon 5T monomer. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-13 Zihan Li,Pengpeng Yang,Haodong Liu,Jun Liu,Sha Zhu,Xiaojie Li,Wei Zhuang,Jinglan Wu,Hanjie Ying
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Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate - insight into GdIII-OH2 bonding. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-13 Rafał Janicki,Przemysław Starynowicz
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New cubic cluster phases in the Mg-Ni-Ga system. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-13 Nazar Pavlyuk,Grygoriy Dmytriv,Volodymyr Pavlyuk,Beata Rozdzynska-Kielbik,Grzegorz Cichowicz,Michał K Cyranski,Ihor Chumak,Helmut Ehrenberg
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Variation of cation distribution with temperature and its consequences on thermal expansion for Ca3Eu2(BO3)4. Acta Cryst. B (IF 2.048) Pub Date : 2020-07-13 Katarzyna M Kosyl,Wojciech Paszkowicz,Alexey N Shekhovtsov,Miron B Kosmyna,Jerzy Antonowicz,Adam Olczak,Andrew N Fitch
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