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Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials journal publishes scientific articles related to the structural science of compounds and materials in the broadest sense. Knowledge of the arrangements of atoms is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. We are the forum for contributions in these areas. We feature experimental studies, including those that relate to crystal growth, as well as those based on theoretical approaches, such as crystal structure prediction, structure-property relations and the use of crystal structure databases.

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A linear/quadratic order parameter coupling description of the Verwey transition in magnetite, Fe3O4

  •  9 July 2025

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A linear/quadratic order parameter coupling description of the Verwey transition in magnetite, Fe3O4 Issue ,

The change in symmetry at the Verwey transition in magnetite puts it in an important class of phase transitions with linear/quadratic coupling between two separate order parameters. We use group theory to characterize the form of the coupling between charge order and an electronic instability, and test the model with structural data.

research papers

Structures of phosphonitrides in light of the extended Zintl–Klemm concept

  •  7 July 2025

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Structures of phosphonitrides in light of the extended Zintl–Klemm concept Issue ,

The extended Zintl–Klemm concept (EZKC), applied satisfactorily to rationalize the structures aluminates and silicates, also accounts for the structures of ternary phosphonitrides.

research papers

Structural phase transitions, dehydration and decomposition of ammonium hypodiphosphates

  •  7 July 2025

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Structural phase transitions, dehydration and decomposition of ammonium hypodiphosphates Issue ,

Seven ammonium salts of hypodiphosphoric acid, H4P2O6, are described in terms of their crystal structure, phase transitions, dehydration and decomposition using SC-XRD, variable-temperature µ-PXRD, differential scanning calorimetry and simultaneous thermogravimetry and differential thermal analysis.

research papers

The role of the solvent molecule in the crystal packing arrangements of hydrated salts formed by ethacridine and fluorobenzoic acids

  •  7 July 2025

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The role of the solvent molecule in the crystal packing arrangements of hydrated salts formed by ethacridine and fluorobenzoic acids Issue ,

Single-crystal X-ray diffraction is used to characterize the role of the solvent molecule in the crystal packing of three new hydrated salts formed from ethacridine and fluorobenzoic acids. The number of water molecules in the asymmetric unit determines the formation of distinct centrosymmetric supramolecular synthons: […water…acid…]2 and […water…water…acid…]2

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New insights into structural diversity of open-framework silicates inspired by the exploration of the Cs2O–CaO–SiO2 system

  •  7 July 2025

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New insights into structural diversity of open-framework silicates inspired by the exploration of the Cs2O–CaO–SiO2 system Issue ,

The structure of unique compound Cs4Ca[Si8O19] reported recently by Kahlenberg [(2025), Acta Cryst. B81, 325–336] contributes to the broader understanding of structure–property relationships in open-framework silicates (as well as silicates with mixed octahedral–tetrahedral frameworks), with potential implications for ion-exchange, catalysis, and materials with tailored thermal expansion.

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The following is a list of the most cited articles based on citations published in the last three years, according to CrossRef.

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The Cambridge Structural Database

  •  171-179
  •  6 April 2016

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The Cambridge Structural Database Issue 2, 2016

This paper is the definitive article describing the creation, maintenance, information content and availability of the Cambridge Structural Database (CSD), the world's repository of small molecule crystal structures.

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Bond‐valence parameters for solids

  •  192-197
  •  April 1991
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The classification of tilted octahedra in perovskites

  •  3384-3392
  •  November 1972
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