Octahedral distortion caused by hydrogen bonding in tris(diethylammonium) hexachloridoantimonate(III)

Bujak, Maciej

doi:10.1107/s0108270110006074

Cited by 4 publications

(2 citation statements)

References 23 publications

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“…The geometrical irregularities can be described using different distortion parameters, but its prediction and application to the real structures of halogenidoantimonates(III) and their properties might be associated with some practical problems. The situation is relatively clear for chlorido-and bromidoantimonates(III), especially in the case of isolated [SbX 6 ] 3units (X = Cl or Br; Bujak, 2010Bujak, , 2015bPodesta & Orpen, 2005;Mirochnik et al, 2003), but iodidoantimonates(III) belong to the least explored compounds in the whole family of halogenidoantimonates(III). The properties of iodidoantimonates(III) with organic cations are derived from their structural components, i.e.…”

Section: Introductionmentioning

confidence: 99%

Formation and distortion of iodidoantimonates(III): the first isolated [SbI₆]³⁻octahedron

Bujak

2017

Acta Crystallogr Sect B

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The ability to intentionally construct, through different types of interactions, inorganic-organic hybrid materials with desired properties is the main goal of inorganic crystal engineering. The primary deformation, related to intrinsic interactions within inorganic substructure, and the secondary deformation, mainly caused by the hydrogen bond interactions, are both responsible for polyhedral distortions of halogenidoantimonates(III) with organic cations. The evolution of structural parameters, in particular the Sb-I secondary- and O/N/C-H...I hydrogen bonds, as a function of temperature assists in understanding the contribution of those two distortion factors to the irregularity of [SbI] polyhedra. In tris(piperazine-1,4-diium) bis[hexaiodidoantimonate(III)] pentahydrate, (CHN)[SbI]·5HO (TPBHP), where the isolated [SbI] units were found, distortion is governed only by O/N/C-H...I hydrogen bonds, whereas in piperazine-1,4-diium bis[tetraiodidoantimonate(III)] tetrahydrate, (CHN)[SbI]·4HO (PBTT), both primary and O-H...I secondary factors cause the deformation of one-dimensional [{SbI}] chains. The larger in spatial dimensions piperazine-1,4-diium cations, in contrast to the smaller water of crystallization molecules, do not significantly contribute to the octahedral distortion, especially in PBTT. The formation of isolated [SbI] ions in TPBHP is the result of specific second coordination sphere hydrogen bond interactions that stabilize the hybrid structure and simultaneously effectively separate and prevent [SbI] units from mutual interactions. The temperature-induced changes, further supported by the analysis of data retrieved from the Cambridge Structural Database, illustrate the significance of both primary and secondary distortion factors on the deformation of octahedra. Also, a comparison of packing features in the studied hybrids with those in the non-metal containing piperazine-1,4-diium diiodide diiodine (CHN)I·I (PDD) confirms the importance and hierarchy of different types of interactions.

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Section: Introductionmentioning

confidence: 99%

Formation and distortion of iodidoantimonates(III): the first isolated [SbI₆]³⁻octahedron

Bujak

2017

Acta Crystallogr Sect B

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“…H---Cl distances were 2.28(2) Å and 2.39(3) Å. 75 By using VSEPR theory, uncomplexed antimony trichloride should exist in an approximately trigonal pyramidal shape. Upon coordination of the ligand, SbCl3 has expanded its octet and transformed into a square based pyramid where the basal plane is defined by Cl1, Cl2, Cl3, and N1 (Figure 27).…”

Section: Atomsmentioning

confidence: 96%

Exploring the Coordination Potential of Monodentate and Bidentate Bicyclic Guanidine Ligands

Luiten¹

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<p>This thesis reports investigations of the interaction of arene-bicyclic guanidine ligands, using the 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine (hppH) guandine (Figure i) as a foundation, with a variety of metal centres. Beginning with 1-benzyl-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine (Ph(CH2hpp)), attempts were made to coordinate this ligand to group 1 metal N{SiMe3}2- salts, which resulted in a novel NaN{SiMe3}2 crystal structure. Ligands comprised of a phenyl group with multiple hpp units in varying substitution patterns were also synthesised and reacted with group 1 metal N{SiMe3}2- salts to investigate the possibility of bidentate and tridentate arene-hpp coordination. This resulted in the synthesis of two novel compounds containing KN{SiMe3}2. Both sigma and pi-interactions with potassium were observed in the crystal structure of one of these compounds. NMR data that support analogous coordination to lithium and sodium analogues were also obtained. The ligands with multiple hpp units were introduced to highly reactive main group antinomy and bismuth species in an attempt to achieve a coordination with increased hapticity of the pi-interaction. A novel antimony structure was obtained with asymmetric coordination of an arene-hpp ligand in which an intramolecular C-H activation was achieved. An N-phosphino guaninde was synthesised and employed in this research due its potential to coordinate through both its available nitrogen and phosphorus atoms. This ligand was reacted with a variety of metal centres which revealed information about the strength of the N-P bond in the ligand. Two novel crystal structures were obtained which both contained novel group 1 clusters with coordinating hpp units. Finally, attempts were made to coordinate Ph(CH2hpp) to transition metal halides and N{SiMe3}2- salts. These attempts resulted in one novel crystal structure.</p>

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Adapting Explainable Machine Learning to Study Mechanical Properties of 2D Hybrid Halide Perovskites

Yao,

Han,

Spooner

et al. 2024

Adv Funct Materials

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Abstract2D hybrid organic and inorganic perovskites (HOIPs) are used as capping layers on top of 3D perovskites to enhance their stability while maintaining the desired power conversion efficiency (PCE). Therefore, the 2D HOIP needs to withstand mechanical stresses and deformations, making the stiffness an important observable. However, there is no model for unravelling the relationship between their crystal structures and mechanical properties. In this work, explainable machine learning (ML) models are used to accelerate the in silico prediction of mechanical properties of 2D HOIPs, as indicated by their out‐of‐plane and in‐plane Young's modulus. The ML models can distinguish between stiff and non‐stiff 2D HOIPs, and extract the dominant physical feature influencing their Young's moduli, viz. the metal‐halogen‐metal bond angle. Furthermore, the steric effect index (STEI) of cations is found to be a rough criterion for non‐stiffness. Their optimal ranges are extracted from a probability analysis. Based on the strong correlation between the deformation of octahedra and the Young's modulus, the transferability of the approach from single‐layer to multi‐layer 2D HOIPs is demonstrated. This work represents a step toward unravelling the complex relationship between crystal structure and mechanical properties of 2D HOIPs using ML as a tool.

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Octahedral distortion caused by hydrogen bonding in tris(diethylammonium) hexachloridoantimonate(III)

Cited by 4 publications

References 23 publications

Formation and distortion of iodidoantimonates(III): the first isolated [SbI₆]³⁻octahedron

Formation and distortion of iodidoantimonates(III): the first isolated [SbI₆]³⁻octahedron

Exploring the Coordination Potential of Monodentate and Bidentate Bicyclic Guanidine Ligands

Adapting Explainable Machine Learning to Study Mechanical Properties of 2D Hybrid Halide Perovskites

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Octahedral distortion caused by hydrogen bonding in tris(diethylammonium) hexachloridoantimonate(III)

Cited by 4 publications

References 23 publications

Formation and distortion of iodidoantimonates(III): the first isolated [SbI6]3−octahedron

Formation and distortion of iodidoantimonates(III): the first isolated [SbI6]3−octahedron

Exploring the Coordination Potential of Monodentate and Bidentate Bicyclic Guanidine Ligands

Adapting Explainable Machine Learning to Study Mechanical Properties of 2D Hybrid Halide Perovskites

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Formation and distortion of iodidoantimonates(III): the first isolated [SbI₆]³⁻octahedron

Formation and distortion of iodidoantimonates(III): the first isolated [SbI₆]³⁻octahedron