scholarly journals Modular Crystal Chemistry of Thallium Sulfosalts

Minerals ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 478 ◽  
Author(s):  
Emil Makovicky
Keyword(s):  
Crystal Structures ◽  
Frequency Ratio ◽  
Large Family ◽  
First Principle ◽  
Coordination Polyhedra ◽  
Layer Structures ◽  
Two Component ◽  
Different Types ◽  
Extreme Variability ◽  
Regular Alternation

Complex sulfides of thallium with As, Sb, or Bi and with other cations (‘thallium sulfosalts’) are a large group of crystal structures with extreme variability. Incorporation of the large Tl+ cation in them is solved in several different ways: housing of Tl in columns of capped trigonal coordination prisms, which form separate walls in the structure (in different combinations with Pb and/or Sb), regular alternation of large Tl with small cations (As), presence of structural arrays of Tl coordination polyhedra paralleled by arrays of As coordination pyramids with a frequency ratio 1:2, omission derivatives with cavities for Tl accommodation and formation of layer structures with thallium concentrated into separate (inter)layers of different types. The first principle leads to a large family of sartorite homologues and rare lillianite homologues, as well as to the chabournéite group. The second one to the hutchinsonite family, omission derivatives form the routhierite and galkhaite groups, and the 1:2 periodicity ratio principle results in several outstanding structures from different groups. Layer structures consist of two-component and three-component layer combinations. Close cation-cation interactions are present but rare.

The pseudomalachite-ludjibaite-reichenbachite conundrum: OD description

2019 ◽  
Vol 57 (5) ◽  
pp. 571-581
Author(s):  
Emil Makovicky
Keyword(s):  
Crystal Structures ◽  
Current Knowledge ◽  
The Other ◽  
Crystal Chemical ◽  
Layer System ◽  
Coordination Polyhedra

Abstract Crystal structures of the three polymorphs of Cu5(PO4)2(OH)4, namely pseudomalachite, ludjibaite, and reichenbachite, can be described as being composed of rods perpendicular to their crystal-chemical layering. Two different sorts of rods can be defined. Type 1 rods share rows of Cu coordination polyhedra, forming a series of slabs. Slab boundaries and slab interiors represent alternating geometric OD layers of two kinds, with layer symmetries close to P21/m and , which make up two different stacking schemes of geometric OD layers in the structures of ludjibaite and pseudomalachite. Such OD layers, however, are not developed in reichenbachite. Type 2 rods are defined as having columns of PO4 tetrahedra in the corners of the rods. In the Type 2 slabs composed of these rods, geometric Pg OD layers of glide-arrayed tetrahedra alternate with more complex OD layers; in ludjibaite this system of layers is oriented diagonally with respect to the Type 1 OD layer system. Two different OD stackings of Type 2 OD layers form the ludjibaite and reichenbachite structures but not that of pseudomalachite. Thus, ludjibaite might form disordered intergrowths with either of the other two members of the triplet but reichenbachite and pseudomalachite should not form oriented intergrowths. Current knowledge concerning formation of the three polymorphs is considered.

Crystal structures of tricalcium citrates

2018 ◽  
Vol 33 (2) ◽  
pp. 98-107 ◽  
Author(s):  
James A. Kaduk
Keyword(s):  
Crystal Structures ◽  
Density Functional ◽  
Three Dimensional ◽  
Water Molecules ◽  
Calcium Citrate ◽  
Powder Diffraction Data ◽  
Coordination Polyhedra ◽  
X Ray ◽  
Calcium Supplements ◽  
Dimensional Network

The crystal structures of calcium citrate hexahydrate, calcium citrate tetrahydrate, and anhydrous calcium citrate have been solved using laboratory and synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Both the hexahydrate and tetrahydrate structures are characterized by layers of edge-sharing Ca coordination polyhedra, including triply chelated Ca. An additional isolated Ca is coordinated by water molecules, and two uncoordinated water molecules occur in the hexahydrate structure. The previously reported polymorph of the tetrahydrate contains the same layers, but only two H2O coordinated to the isolated Ca and two uncoordinated water molecules. Anhydrous calcium citrate has a three-dimensional network structure of Ca coordination polyhedra. The new polymorph of calcium citrate tetrahydrate is the major crystalline phase in several commercial calcium supplements.

Lexical-Grammatical Status and Lexicographic Presentation of Two-Component Stable Prepositional Combinations

2021 ◽  
pp. 32-51
Author(s):  
Elena V. Generalova ◽  
Keyword(s):  
Summary Table ◽  
Complex Issue ◽  
Dictionary Entry ◽  
Figurative Meaning ◽  
Advantages And Disadvantages ◽  
Unresolved Question ◽  
Two Component ◽  
Different Types ◽  
Syntactic Properties ◽  
Theoretical Issues

The aim of the article is to review the ways of dictionary presentation of stable prepositional combinations and the factors essential for their lexical-grammatical status and the type of optimal lexicographic description. The object of the study is twocomponent prepositional combinations with stable meanings and the “preposition+noun” structure. The material of the article is data of different dictionaries of Russian presenting stable prepositional combinations. In the course of the study, the following questions were answered: why the definition and interpretation of the lexical-grammatical nature of stable prepositional combinations are so difficult and ambiguous; what lexicographic interpretation these units have in dictionaries of different types; what the advantages and disadvantages of different ways of dictionary interpretation of such language material are. The following methods were used: introspective (observation, generalization, classification), systematic lexicographic description according to dictionary parameters, dictionary definition analysis. The summary table of the lexicographic presentation of stable combinations allows seeing both the unresolved question of dictionary interpretation of such units and the patterns of their interpretation depending on the type of a dictionary. As a result of the analysis the following conclusions were drawn. 1) In modern Russian there is a rather large (about 2,000 units) class of language units (prepositional combinations), the lexical-grammatical status of which is not defined, and there is no term for their definition; this class is historically formed and continues to replenish. 2) The type of dictionary presentation of stable prepositional combinations is determined by the dictionary concept, grammatical and syntactic properties, presence of figurative meaning and possibility of component variation of such combinations. 3) The unresolved theoretical issues have as a result the lexicographic discrepancy in the presentation of these language units. Extreme lexicographic solutions are a separate dictionary entry for each combination and the presentation of such units only as stable combinations in the entry of a noun (presented in academic explanatory dictionaries). 4) Taking into account only the factor of presence/absence of a gap seems to formalize the dictionary presentation of adverbs with both conjoined and split spelling, really existing in Russian, and the position of recognition of these units with independent words and their isolate presentation is not impeccable for dictionary users. 5) In the author’s opinion, the presentation of stable prepositional combinations exclusively as independent vocabules is inferior to the traditional lexicographic approach because the isolated presentation of this material breaks the semantic connections of these complex lexical units; the most complex issue is the differentiation of adverbs with split spelling and stable combinations.

scholarly journals Monte Carlo simulations of two-component drop growth by stochastic coalescence

2008 ◽  
Vol 8 (2) ◽  
pp. 7289-7313 ◽  
Author(s):  
L. Alfonso ◽  
G. B. Raga ◽  
D. Baumgardner
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Stochastic Algorithm ◽  
Aerosol Composition ◽  
Particle Charging ◽  
Two Component ◽  
Different Types ◽  
Framework Species ◽  
Stochastic Coalescence ◽  
Good Agreement

Abstract. The evolution of two-dimensional drop distributions is simulated in this study using a Monte Carlo method.~The stochastic algorithm of Gillespie (1976) for chemical reactions in the formulation proposed by Laurenzi et al. (2002) was used to simulate the kinetic behavior of the drop population. Within this framework species are defined as droplets of specific size and aerosol composition. The performance of the algorithm was checked by comparing the numerical with the analytical solutions found by Lushnikov (1975). Very good agreement was observed between the Monte Carlo simulations and the analytical solution. Simulation results are presented for bi-variate constant and hydrodynamic kernels. The algorithm can be easily extended to incorporate various properties of clouds such as including several crystal habits, different types of soluble CCN, particle charging and drop breakup.

scholarly journals A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

2017 ◽  
Vol 19 (5) ◽  
pp. 4030-4040 ◽  
Author(s):  
Luca Grisanti ◽  
Dorothea Pinotsi ◽  
Ralph Gebauer ◽  
Gabriele S. Kaminski Schierle ◽  
Ali A. Hassanali
Keyword(s):  
Optical Properties ◽  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Crystal Structures ◽  
Amyloid Fibrils ◽  
Computational Study ◽  
Model Systems ◽  
Hydrogen Bonding Interactions ◽  
Model Crystal ◽  
Different Types

Different types of hydrogen bonding interactions that occur in amyloids model systems and molecular factors that control the susceptibility of the protons to undergo proton transfer and how this couples to the optical properties.

Syntheses, crystal structures, and luminescent properties of three zinc carboxyphosphonates with 2D layered and 3D pillared-layer structures

2015 ◽  
Vol 429 ◽  
pp. 252-256 ◽  
Author(s):  
Hai-Qing Li ◽  
Peng Wang ◽  
Yun-Sheng Ma ◽  
Hong-Jian Cheng ◽  
Xiao-Yan Tang ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Luminescent Properties ◽  
Layer Structures

Control of crystal structures of fluorescent two-component supramolecular systems by varying substituents and their positions

CrystEngComm ◽  
2014 ◽  
Vol 16 (9) ◽  
pp. 1741 ◽  
Author(s):  
Yuki Tanaka ◽  
Hideyuki Tabata ◽  
Nobuo Tajima ◽  
Reiko Kuroda ◽  
Yoshitane Imai
Keyword(s):  
Crystal Structures ◽  
Supramolecular Systems ◽  
Two Component

scholarly journals Push–pull quinoidal porphyrins

2018 ◽  
Vol 16 (19) ◽  
pp. 3648-3654 ◽  
Author(s):  
Martin J. Smith ◽  
Iain M. Blake ◽  
William Clegg ◽  
Harry L. Anderson
Keyword(s):  
Crystal Structures ◽  
Significant Contribution ◽  
Layer Structures

Quinoidal porphyrins with electron-donating 1,3-dithiolane and electron-withdrawing dicyanomethylene groups form tightly π-stacked layer structures, despite their curved geometries and bulky aryl substituents. The crystal structures of these quinoidal porphyrins indicate that there is no significant contribution from singlet biradical or zwitterionic resonance forms.

Crystal Structures of Seven Terephthaldiamide Derivatives

2002 ◽  
Vol 57 (8) ◽  
pp. 914-921 ◽  
Author(s):  
P. G. Jones ◽  
J. Ossowski ◽  
P. Kus
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Layer Structure ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
X Ray ◽  
Layer Structures ◽  
Structure Determinations ◽  
Independent Molecules

N,N′-Dibutyl-terephthaldiamide (1), N,N′-dihexyl-terephthaldiamide (2), N,N′-di(tert-butyl)- terephthaldiamide (3), N,N,N′,N′-tetrabutyl-terephthaldiamide (4), 1,1′-terephthaloylbis- pyrrolidine (5), 1,1′-terephthaloyl-bis-piperidine (6), and 4,4′-terephthaloyl-bis-morpholine (7) have been synthesised and physicochemically characterised. The X-ray structure determinations reveal imposed inversion symmetry for compounds 1-6; compound 3 has two independent molecules with inversion symmetry in the asymmetric unit. Compounds 1-3 form classical hydrogen bonds of the type N-H···O=C, leading to a ribbon-like arrangement of molecules (1 and 2) or a layer structure (3). Compound 3 also displays a very short C-H···O interaction, a type of hydrogen bond that is also observed in compounds 4-7, which lack classical donors; thereby compounds 4-6 form layer structures and 7 a complex threedimensional network.

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