| 1. |
- Albat, Martin, et al.
(författare)
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Synthesis and crystal structure of three new bismuth(III) arylsulfonatocarboxylates
- 2017
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Ingår i: Zeitschrift für Kristallographie - Crystalline Materials. - : Walter de Gruyter GmbH. - 2194-4946 .- 2196-7105. ; 232:1-3, s. 245-253
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Tidskriftsartikel (refereegranskat)abstract
- Three new bismuth arylsulfonatocarboxylates [Bi(OH)(SB)] (1), [Bi-4(ST)(2)(HST)O-2(H2O)(2)]center dot H2O (2) and [Bi-4(ST)(2)O-3(H2O)(2)] (3) were synthesized under solvothermal reaction conditions at 180 degrees C using the potassium or sodium salt of 4-sulfobenzoic acid (H2SB) and 2-sulfoterephthalic acid (H3ST), respectively. The compounds were characterized in detail and the crystal structures were determined from single crystal X-ray diffraction data. Phase purity was confirmed by powder X-ray diffraction and elemental analysis. Structural comparisons to the only three other known bismuth sulfonatocarboxylates are presented. Due to the higher reaction temperatures employed for the synthesis of the title compounds a higher degree of condensation of the BiOx polyhedra (X = 7 or 8) to tetrameric units, 1D chains or a 2D layer is observed. Connection through the organic linker molecules leads to the formation of 3D coordination polymers in all three title compounds.
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| 2. |
- Carlson, Stefan, et al.
(författare)
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On the structure of Na5Mn3F14
- 1995
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Ingår i: Zeitschrift für Kristallographie. - : Walter de Gruyter GmbH. - 0044-2968. ; 210, s. 489-493
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Tidskriftsartikel (refereegranskat)abstract
- The crystal structure of the sodium manganese(III) fluoride compound, Na5Mn3F14, has been reinvestigated. The previous structure model, assuming the non-centrosymmetric space group symmetryPna21, has been transformed to the centrosymmetric symmetryPnam. Least squares refinements, based on new collected single crystal X-ray diffraction data, converged smoothly with the new structural model and yielded anR-value of 0.022. The general structural features described earlier, as the structural relations to the chiolite structure, still applies. However, the changed space group symmetry introduces new symmetry constraints to e.g. some of the coordination polyhedra in the structure.
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| 3. |
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| 4. |
- Gavryushkin, Pavel N., et al.
(författare)
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Temperature induced twinning in aragonite : transmission electron microscopy experiments and ab initio calculations
- 2019
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Ingår i: ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS. - : WALTER DE GRUYTER GMBH. - 2194-4946 .- 2196-7105. ; 234:2, s. 79-84
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Tidskriftsartikel (refereegranskat)abstract
- The microstructure of aragonite, one of the main bio-mineral and component of bio-inspired materials, was described in numerous investigations. Using transmission electron microscopy (TEM), for the first time we show the effect of temperature on aragonite microstructure. The local increase of (0.5 0.5 0) reflections intensities and appearance of satellite reflections in [1 (1) over bar0] zone axis were observed above 350 degrees C. We explain the appearance of satellite reflections by the generation and ordering of {110} twin boundaries and suggest new thermal mechanism of the twin boundaries generation. We check the viability of this mechanism by ab initio molecular dynamics (AIMD) simulations and generalized solid state nudge elastic band (g-SSNEB) calculations.
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| 5. |
- Guo, Peng, et al.
(författare)
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On the relationship between unit cells and channel systems in high silica zeolites with the butterfly projection
- 2015
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Ingår i: Zeitschrift für Kristallographie - Crystalline Materials. - : Walter de Gruyter GmbH. - 2194-4946 .- 2196-7105. ; 230:5, s. 301-309
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Tidskriftsartikel (refereegranskat)abstract
- Zeolites are crystalline aluminosilicate framework materials with corner sharing TO 4 (T = Al, Si) tetrahedra forming well-defined pores and channels. Many zeolites are built from similar building units (i.e., isolated units, chains or layers), which are connected in different ways to form a variety of topologies. We have identified ten zeolite frameworks that share the same two-dimensional butterfly net containing 5-, 6- and 10-rings: (MRE)-M-star, FER, MEL, SZR, MFS, MFI, TUN, IMF, BOG and TON. Different orientations of the TO4 tetrahedra within the layer lead to different connectivities between neighboring layers. Some layers are corrugated and some are flat, resulting in different channel systems parallel to the layer. We found some interesting relationships between the unit cell parameters and this channel system that allow the size of the channels and their directions to be deduced from the unit cell dimensions. This may facilitate the prediction of new members of this zeolite family. In addition, other zeolites containing the butterfly layers are also discussed.
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| 6. |
- Karmakar, Anirban, 1983, et al.
(författare)
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Synthesis, structure and thermal study of a new 3-aminopyrazine-2-carboxylate based zinc(II) coordination polymer
- 2015
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Ingår i: Zeitschrift fur Kristallographie - Crystalline Materials. - : Walter de Gruyter GmbH. - 2196-7105 .- 2194-4946. ; 230:6, s. 413-419
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Tidskriftsartikel (refereegranskat)abstract
- A two-dimensional coordination polymer [Zn(L)(2)](n) (1) (L = 3-aminopyrazine-2-carboxylate) synthesized from the solvothermal reaction of zinc(II) salt with 3-aminopyrazine-2-carboxylic acid (HL) is described. Compound 1 has been characterized by single X-ray diffraction, IR spectra and thermogravimetric analyses. Crystal structure analysis reveals that each hexacoordinated zinc(II) center adopts a distorted octahedral geometry occupied by three O-carboxylate and three N-pyrazine atoms. The L-ligand binds the metal cation by means of a pyrazine N-atom and one, or both, carboxylate O-atoms. A three-dimensional supramolecular associate in the crystal lattice of 1 has been stabilized by a number of non-covalent interactions. The IR spectroscopic and TGA properties are investigated in this work. Topological analysis of the two-dimensional network has been also discussed.
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| 7. |
- Karpus, Vytautas, et al.
(författare)
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Optical response of si-ZnMgHo quasicrystal
- 2009
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Ingår i: ZEITSCHRIFT FUR KRISTALLOGRAPHIE. - : Walter de Gruyter GmbH. - 0044-2968. ; 224:1-2, s. 39-41
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Tidskriftsartikel (refereegranskat)abstract
- The results of room-temperature optical study of single-grain simple icosahedral ZnMgHo quasicrystals are presented. The dielectric function epsilon(omega) of the quasicrystals was measured by spectroscopic ellipsometry technique in the spectral range of 0.1 - 7 eV. The si-ZnMgHo optical response is a superposition of the free-electron Drude-type contribution and that of the interband transitions. The experimental epsilon(omega) spectra are well simulated within a framework of the band structure hypothesis. The deduced parameters of the si-ZnMgHo electron energy spectrum are close to their values determined previously in an analysis of the si-ZnMgHo photoemission data.
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| 8. |
- Langer, Vratislav, 1949, et al.
(författare)
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Crystal and electronic structure of aqua(N-salicylidene-methylester-L-glutamato)Cu(II) monohydrate
- 2004
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Ingår i: Zeitschfrift für Kristallographie. - : Walter de Gruyter GmbH. - 0044-2968. ; 219:2, s. 112-116
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Tidskriftsartikel (refereegranskat)abstract
- The absolute structure of the title compound, CuNC13H17O7, has been determined. The crystal structure consists of the molecular units Cu(N-sal-5-met-L-glu)(H2O) connected by a three-dimensional network of hydrogen bonds. The coordination polyhedron in the complex is approximately square-pyramidal with a pentacoordinated Cu(II) atom. The base of the pyramid is formed by nitrogen and oxygen atoms belonging to the molecule, while the apex of the pyramid contains a weakly bonded oxygen atom of the carboxylic group of another molecule. The B3LYP/SVP method and basis set in Gaussian98 was used for quantum chemical calculation of the nature of CuX (X = O, N) bonds. While the calculated dissociation energy of the weakly bonded crystalline water is only 17.2 kJ/mol, the bonding energy of the water molecule coordinating to the Cu atom is 62.3 kJ/mol.
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| 9. |
- Mohammadnezhad, G., et al.
(författare)
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Formation of R-4(4) (8) ring in chloride salts of 8-hydroxyquinolinium derivatives: synthesis, structural, and theoretical studies
- 2015
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Ingår i: Zeitschrift Fur Kristallographie-Crystalline Materials. - : Walter de Gruyter GmbH. - 2194-4946 .- 2196-7105. ; 230:3, s. 157-165
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Tidskriftsartikel (refereegranskat)abstract
- The molecular structures of chloride salts of 2and 5- substituted derivatives of 8- hydroxyquinoline, MeH 2 Q+ u Cl- ([ C 10 H 10 NO] Cl) and Cl- H 2 Q+ u Cl- ([ C 9 H 7 ClNO]+ u Cl-), were determined by single crystal X- ray diffraction methods; the latter is a new polymorph. In the crystal structures of these salts, several intra- and inter- molecular interactions result in a step- shaped centrosymmetric 4 4 R ( 8) ring. Unlike most quinolinium salts, there was no solvent present in these structures. Protonation of the quinoline N atom had an effect on the N uuu O bite distances and C- N- C angle and greater conjugation of the benzene ring with a hydroxyl group was also observed. p- p Interactions between each pair of quinolinium rings were observed in Me- H 2 Q+ u Clbut not in Cl- H 2 Q+ u Cl-. In addition, the quantum chemical calculations were performed on the new structures as well as similar compounds for comparison. The optimized structures were compared with the experimental observations for the effect of protonation and of hydrogen bonding interactions.
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| 10. |
- Piątek, Jędrzej, 1993-, et al.
(författare)
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Organic-inorganic interface chemistry for sustainable materials
- 2023
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Ingår i: Zeitschrift für Kristallographie - Crystalline Materials. - : Walter de Gruyter GmbH. - 2196-7105 .- 2194-4946. ; 238:3-4, s. 73-85
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Forskningsöversikt (refereegranskat)abstract
- This mini-review focuses on up-to-date advances of hybrid materials consisting of organic and inorganic components and their applications in different chemical processes. The purpose of forming such hybrids is mainly to functionalize and stabilize inorganic supports by attaching an organic linker to enhance their performance towards a target application. The interface chemistry is present with the emphasis on the sustainability of their components, chemical changes in substrates during synthesis, improvements of their physical and chemical properties, and, finally, their implementation. The latter is the main sectioning feature of this review, while we present the most prosperous applications ranging from catalysis, through water purification and energy storage. Emphasis was given to materials that can be classified as green to the best in our consideration. As the summary, the current situation on developing hybrid materials as well as directions towards sustainable future using organic-inorganic hybrids are presented.
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