ACTA CRYSTALLOGRAPHICA SECTION B: STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS 发表与最广泛意义上的化合物和材料结构科学相关的科学文章。了解原子的排列，包括它们的时间变化以及对温度和压力的依赖性，通常是理解物理和化学现象的关键，对于新材料和超分子器件的设计至关重要。 ACTA CRYSTALLOGRAPHICA B 是发表此类文稿的论坛。发表了基于实验研究以及基于理论方法的科学发展，包括晶体结构预测、结构-性质关系和晶体结构数据库的使用。

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials. Understanding the arrangement of atoms, including their temporal variations and dependencies on temperature and pressure, is often crucial for comprehending physical and chemical phenomena, and is essential for the design of new materials and supramolecular devices. Acta Crystallographica Section B serves as a forum for such research, covering scientific advancements based on both experimental studies and theoretical methods, including crystal structure prediction, structure-property relationships, and the use of crystal structure databases.

《Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials》发表与化合物和材料结构科学相关的科学文章。了解原子的排列及其随时间变化、温度和压力的依赖性，通常是理解物理和化学现象的关键，这对于新材料和超分子器件的设计至关重要。《Acta Crystallographica Section B》是发表此类研究的论坛，涵盖基于实验研究和理论方法的科学进展，包括晶体结构预测、结构-性质关系及晶体结构数据库的应用。

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

C-(A)-S-H(I) is a calcium silicate hydrate that is studied extensively as a model for the main binding phase in concrete. It is a structurally imperfect form of 14 Å tobermorite that has variable composition and length of (alumino)silicate anions. New structural–chemical formulae are presented for single- and double-chain tobermorite-based phases and equations are provided that can be used to calculate a number of useful quantities from29Si NMR data. It is shown that there are no interlayer calcium ions when the silicate chains are of infinite length and that one is added for each tetrahedral `bridging' site that is vacant. Preparations that have Ca/Si greater than about 1.4 include an intermixed Ca-rich phase. It is not possible to generate a structural model for a dimer that is crystal-chemically consistent with known calcium silicate hydrates if the starting structure is an orthotobermorite,i.e.of the type that has been used in all previous studies. Crystal-chemically plausible models are developed that are based instead on clinotobermorite. A number of models that represent different mean chain lengths are developed using crystal-chemical and geometrical reasoning. The models account for experimental observations, including variations in Ca/Si, H2O/Si, (alumino)silicate anion structure and layer spacing.

Ian G. Richardson

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Acta Crystallogr B Struct Sci Cryst Eng Mater

Model structures for C-(A)-S-H(I)

C-(A)-S-H(I)的模型结构

The presence of magnetic atoms at the A and B sites and the coupling between these two spin subsystems in perovskites gives rise to a variety of exciting effects. In particular this coupling attracts interest from the field of novel multiferroic and magnetoelectric oxides. Moreover, magnetic double perovskites presenting cationic order at the B sites incorporate an additional modulation that can favor symmetry breaking, multiferroic, magnetoelectric and polar phases. Here, we describe the magnetic structures obtained from neutron diffraction and analyze the symmetry properties of well ordered A 2 Mn B ′O 6 double perovskites with A = Lu, Yb, Tm, Er, Ho, Y, Tb, La 0.5 Tb 0.5 , La and B ′ = Co or Ni. A rich variety of magnetic orders is formed that have been identified and described, and their symmetry properties are discussed in relation to the multiferroic and magnetoelectric properties of the different compounds.

Jose Luis Garcia-Muñoz

Xiaodong Zhang

Gloria Subías

Javier Blasco

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials

Symmetry, magnetic transitions and multiferroic properties of B-site-ordered A 2MnB′O6 perovskites (B′ = [Co, Ni])

B位有序A2MnB′O6钙钛矿（B′ = [Co, Ni]）的对称性、磁性转变及多铁性性质

Single crystals of two new compounds, (C 5 H 14 N 2 )S 2 O 3 ·H 2 O ( 1 ) and (C 5 H 13 N 2 ) 2 S 2 O 3 ·3H 2 O ( 2 ), were isolated from the reaction products of 1-methylpiperazine, sulfuric acid, and barium thiosulfate in aqueous media. The crystal structures have been determined by single-crystal X-ray diffraction. In agreement to the previous observations, the organic template may contribute to the formation of thiosulfates both as mono- and diprotonated species, but this is the first case where both products are reported for the same organic compound. In both structures 1 and 2 , complex nets of hydrogen bonds involve all cations, anions and water molecules. Comparisons are made to the structures of other thiosulfates containing mono- or diprotonated diamine species.

Dmitri O. Charkin

Alexandru M. Banaru

Semen A. Ivanov

Vadim E. Kireev

Sergey M. Aksenov

A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1-methylpiperazinium)·S2O3·H2O versus 1-methylpiperazinediium·S2O3·3H2O

有机硫代硫酸盐的晶体化学与拓扑结构贡献：双(1-甲基哌嗪鎓)·S2O3·H2O versus 1-甲基哌嗪二鎓·S2O3·3H2O

The crystal structures of nine hexamethyl-[1,1′-biphenyl]-4,4′-diammonium (HMB) salts are described: the iodide ( 2 ), triiodide ( 3 ), succinate ( 4 ), fumarate ( 5 ), tetravanadate ( 6 ), hydroterephthalate ( 7 ) and perylenetetracarboxylate ( 8 ), as well as pentamethyl-[1,1′-biphenyl]-4,4′-diammonium iodide ( 1 ) and the metal–organic framework sodium diacetylenedisalicylate–HMB ( 9 ). HMB carbonate ( 10 ) has been synthesized as an important intermediate for a promising anti-metal–organic framework (`anti-MOF'). All the described compounds are characterized by high solubility in water. The results suggest that, during crystallization, crystallohydrates are formed from water. Compounds 6 and 9 are characterized by the presence of a rigid framework; compound 6 has an open framework structure filled with water molecules. Synchronous thermal analyses of compounds 2 , 4 , 6 , 7 , 8 and 10 allowed the identification of similarities in the mechanisms of thermolysis. At about 80–180°C, the loss of crystallization water molecules occurs. Between 180 and 250°C, a methyl group (methyl cation) is split off from the quaternary ammonium salt to form tetramethylbenzidinium. In the case of the iodides and salts of organic acids, the second thermolysis product is the methyl ester of this acid (methyliodide, dimethyl carbonate), which easily evaporates. In the range 240–355°C, tetramethylbenzidinium evaporates without decomposition.

Rajakumar Kanthapazham

Artyom A. Osipov

Dmitry A. Zherebtsov

Andrey N. Efremov

Sergey A. Nayfert

Sergey A. Adonin

Dar'ya V. Spiridonova

Sergey V. Atapin

Structures of hexamethyl-[1,1′-biphenyl]-4,4′-diammonium salts

六甲基-[1,1'-联苯]-4,4'-二铵盐的结构

During the synthetic exploration targeting the polycrystalline compound LK-99, an unexpected phase, Pb 5 (PO 4 ) 3 OH δ , was identified as a byproduct. We elucidated the composition of this compound through single-crystal X-ray diffraction analysis. Subsequent synthesis of the target compounds was achieved via high-temperature solid-state pellet reactions. The newly identified Pb 5 (PO 4 ) 3 OH δ has an orthorhombic crystal structure with space group Pnma , representing a unique structure differing from the hexagonal apatite phases of Pb 10 (PO 4 ) 6 O and Pb 5 (PO 4 ) 3 OH. Comprehensive temperature- and magnetic-field-dependent magnetization studies unveiled a temperature-independent magnetic characteristic of Pb 5 (PO 4 ) 3 OH δ . Solid-state nuclear magnetic resonance spectroscopy was employed to decipher the origins of the phase stability and confirm the presence of hydrogen atoms in Pb 5 (PO 4 ) 3 OH δ . These investigations revealed the presence of protonated oxygen sites, in addition to the interstitial water molecules within the structure, which may play critical roles in stabilizing the orthorhombic phase.

Mingyu Xu

Haozhe Wang

Cameron Vojvodin

Jayasubba Reddy Yarava

Tuo Wang

Weiwei Xie

Polymorphism of Pb5(PO4)3OHδ within the LK-99 mixture

LK-99混合物中Pb5(PO4)3OHδ的多态性

Mihails Arhangelskis

The seventh blind test highlights exciting developments in crystal structure prediction

第七次盲测突显晶体结构预测的激动人心的进展

We explored the pressure-induced structural phase transitions and elastic properties of Au M Te 2 ( M = Ga, In) using the full-potential linearized augmented plane wave method within the framework of density functional theory, applying both generalized gradient and local density approximations. Thermodynamic properties were further assessed through the quasi-harmonic model. We determined the transition pressures for the phase shift from the chalcopyrite structure to the NaCl rock-salt phase in both AuGaTe 2 and AuInTe 2 . Additionally, we calculated and analyzed mechanical properties, such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy, ductility versus brittleness, and hardness for the polycrystalline forms of Au M Te 2 ( M = Ga, In). The study also examined how temperature and pressure affect the Debye temperature, heat capacities, thermal expansion, entropy, bulk modulus, Grüneisen parameter, and hardness, utilizing the quasi-harmonic Debye model.

N. Boucerredj

F. Semari

S. Ghemid

H. Oughaddou

R. Khenata

A. Bouhemadou

M. Boucharef

H. Meradji

Z. Chouahda

S. Bin-Omran

S. Goumri-Said

Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga, In) chalcopyrite compounds

密度泛函理论研究AuMTe2（M = Ga，In）黄铜矿化合物的相变、弹性和热特性

New cocrystals and a salt–cocrystal intermediate system involving the antifungal drug flucytosine (FCY) and various coformers including caffeic acid (CAF), 2-chloro-4-nitrobenzoic acid (CNB), hydroquinone (HQN), resorcinol (RES) and catechol (CAL), are reported. The crystal structures of the prepared multicomponent systems were determined through SC-XRD analysis and characterized by different solid-state techniques. All FCY multicomponent systems crystallize in anhydrous form with different stoichiometric ratios. The cocrystals FCY–HQN, FCY–RES and FCY–CAL crystallize in 2:0.5, 2:0.5 and 3:2 stoichiometric ratios respectively. In contrast, FCY–CAF and FCY–CNB crystallize in a 1:1 stoichiometric ratio. The FCY–CAF cocrystal is formed via an acid–pyrimidine heterosynthon. Due to the partial proton transfer from the acid group of CNB to FCY, a three-point homosynthon is observed between two FCY molecules and the molecules interact via an N—H...O hydrogen bond between FCY and CNB. In FCY phenolic cocrystals, a single-point O—H...O hydrogen bond is observed. The formation of cocrystals and salt–cocrystal intermediate was further confirmed by difference Fourier map analysis and bond angle differences. Except for FCY–CAL, all the multicomponent systems were reproduced in the bulk scale for further characterization. A detailed Crystal Structural Database search was carried out on the multicomponent systems of FCY with acid coformers and we evaluated the formation of cocrystals/salt based on the Δp K a values, the difference in the bond distances and bond angles. Additionally, the prepared multicomponent systems exhibited hydration stability for one month under accelerated conditions [40 (2) °C and relative humidity 90–95 (5)%].

Manimurugan Kanagavel

Sridhar Balasubramanian

Sunil Kumar Nechipadappu

Variable stoichiometry and a salt–cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability

氟胞嘧啶多组分体系中的变化学计量比及盐–共晶中间体：结构阐明及其对稳定性的影响

A molecular crystal structure prediction (CSP) protocol used in the seventh blind test is presented. The seventh blind test was divided into two stages and included seven targets, with crystals containing from one to three molecules in asymmetric units, monomers built of up to 100 atoms, and all targets containing monomers with flexible degrees of freedom. Some targets were cocrystals and one target was a salt. These diverse targets were treated using a CSP protocol starting from finding the global and local minima conformations of the target molecule. Subsequently, an ab initio two-body rigid-monomer six-dimensional force field (aiFF) was developed for the global-minimum conformer. These aiFFs were then used in CSPs consisting of packing and lattice-energy minimization stages. Flexible-monomer CSPs were used for some targets. To describe the intramonomer FF, either generic empirical FFs or reparametrized FFs of this type were used, with some parameters fitted to ab initio energies of monomers in the latter case. A novel packing procedure was applied for two targets in stage 1. The success rate in the structure generation stage was 15% in submission phase and 54% in post-submission phase, while the corresponding values in the structure rating stage were 33% and 89%. We conclude that the inexpensive conformer-based approach with rigid-monomer CSPs can be recommended for investigations of crystals with flexible monomers. An advantage of this protocol is that it is fully based on first-principles quantum mechanics and generates tailor-made FFs suitable for use in subsequent molecular dynamics simulations investigating temperature-dependent effects. However, empirical intramonomer FFs reparametrized using ab initio data are not yet adequate for CSPs.

Rahul Nikhar

Rafał Podeszwa

Atta U. Rehman

Ommair Ishaque

Aling Jing

John W. Melkumov

Richard Hong

Krzysztof Szalewicz

Crystal structure predictions for molecules with soft degrees of freedom using intermonomer force fields derived from first principles

基于第一性原理的分子间力场预测具有柔性自由度的分子晶体结构

Hydrothermal synthesis led to four novel 3D pillared-layer metal–organic frameworks: [Cu 4 (4,4′-bipy) 4 (MoO 4 ) 4 ·0.3H 2 O] n ( 1 ), [Cu(4,4′-bipy) 0.5 (MoO 4 )·0.25H 2 O] n ( 2 ), [Cu(4,4′-bipy)(MoO 4 )·0.1H 2 O] n ( 3 ), and [{Cu(4,4′-bipy)} 2 (Mo 8 O 26 ) 0.5 ] n ( 4 ). These compounds exhibit diverse supramolecular isomerism within their 3D coordination networks, each incorporating bimetallic {CuMoO} layers linked by 4,4′-bipyridine, demonstrating a remarkable structural diversity. Compound 1 features a 3D network derived from conformational supramolecular isomerism. Its bimetallic layer comprises fused 16-membered {Cu 4 Mo 4 O 8 } and eight-membered {Cu 2 Mo 2 O 4 } rings, with varying O—Cu—O bond angles affecting the network puckering and Cu–Cu distances. In contrast, the coordination networks observed in 2 , 3 , and 4 correspond to structural supramolecular isomers from the earlier stated networks. In 2 , centrosymmetric Cu 2+ dimers with distorted square-pyramidal geometry are linked along the c axis by 4,4′-bipyridine, forming 1D {Cu 2 (4,4′-bipy)} n chains with a Cu–Cu distance of 2.95 Å. Its oxide substructure comprises bilayers of fused 12-membered {Cu 3 Mo 3 O 6 } rings. Crystal structures 3 and 4 are particularly notable for their construction at the Cu + centers. In compound 4 , this isomerism is further influenced by the interplay between the distortion of the coordination geometry of both the Cu and Mo ions. The propensity to form these supramolecular isomers primarily stems from the flexible coordination environment of copper ions. Electron paramagnetic resonance measurements corroborated the structural descriptions of the paramagnetic compounds 1 and 2 .

Marielsys Moya

Gustavo R. Liendo-Polanco

Reinaldo Atencio

Pedro Silva

Jose A. Henao

Julia Bruno-Colmenares

Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared-layer hybrid networks

配位几何灵活性驱动Cu/Mo支柱层杂化网络的超分子异构化

Abbreviation	Acta Crystallogr Sect B
Journal Impact	1.14
Quartiles(Global)	CRYSTALLOGRAPHY(Q3)

ISSN	2052-5192, 2052-5206
h-index	43

Publication Information	Publisher: John Wiley & Sons Inc.，Publishing cycle: ，Journal Type: journal，Open Access Journals: No
Basic data	Year of publication: 2013，Proportion of original research papers: ，Self Citation Rate:， Gold OA Rate:

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

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Model structures for C-(A)-S-H(I)

Symmetry, magnetic transitions and multiferroic properties of B-site-ordered A ₂MnB′O₆ perovskites (B′ = [Co, Ni])

A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1-methylpiperazinium)·S₂O₃·H₂O versus 1-methylpiperazinediium·S₂O₃·3H₂O

Structures of hexamethyl-[1,1′-biphenyl]-4,4′-diammonium salts

Polymorphism of Pb₅(PO₄)₃OH_δ within the LK-99 mixture

The seventh blind test highlights exciting developments in crystal structure prediction

Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe₂(M = Ga, In) chalcopyrite compounds

Variable stoichiometry and a salt–cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability

Crystal structure predictions for molecules with soft degrees of freedom using intermonomer force fields derived from first principles

Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared-layer hybrid networks