Zeitschrift Für Kristallographie - Crystalline Materials

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ISSN / EISSN: 21944946 / 21967105
Total articles ≅ 13,460

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Zeitschrift Für Kristallographie - Crystalline Materials; https://doi.org/10.1515/zkri-2022-0062

The cyanamide and carbodiimide anions are complex nitrogen-derived one-dimensional species of the type NCN2− (hence, resembling O2− but more covalently bonding) that form a huge number of salt-like phases with a variety of metal cations stemming from the whole Periodic Table. Depending on the coloring (binary, ternary and quaternary salts are known), the cationic size and charge as well as covalent contributions, different distortion (tilting in particular) and/or vacancy ordering variants of cyanamides/carbodiimides occur. Herein we summarize those cyanamide/carbodiimide structures that derive from the aristotype NiAs. The crystal chemistry is discussed on the basis of group-subgroup schemes (Bärnighausen trees).
Maximilian Kai Reimann,
Zeitschrift Für Kristallographie - Crystalline Materials; https://doi.org/10.1515/zkri-2022-0064

The magnesium-rich intermetallic compounds Gd5Cu5Mg13 and Tb5Cu5Mg13 were obtained from direct reactions of the elements (induction melting) in sealed tantalum ampoules. Both compounds crystallize with the orthorhombic Y5Cu5Mg13 type structure, space group Cmcm and Z = 4. The polycrystalline samples were characterized by powder X-ray diffraction. The structure of the gadolinium compound was refined from single crystal X-ray diffraction data: a = 414.78(2), b = 1921.87(12), c = 2573.89(16) pm, wR2 = 0.0492, 1611 F2 values and 77 variables. Refinement of the occupancy parameters revealed a small degree of Gd/Mg mixing for the Gd3 site, leading to the composition Gd4.93(1)Cu5Mg13.07(1) for the studied crystal. The Gd5Cu5Mg13 structure contains slabs of equiatomic GdCuMg, which are embedded in a magnesium matrix. From a geometrical point of view, one can describe the Gd5Cu5Mg13 and Tb5Cu5Mg13 structures as intergrowth variants of distorted W/CsCl and AlB2 related slabs. The most remarkable crystal chemical feature concerns the bcc like magnesium slabs with short Mg–Mg distances ranging from 300 to 342 pm. Temperature dependent magnetic susceptibility measurements show Curie-Weiss paramagnetism for Tb5Cu5Mg13 (10.5(1) μB Tb atom−1 and ΘP = −11.6(1) K). Antiferromagnetic ordering was detected below the Néel temperatures of TN = 30.5(3) K.
, Bruno V. M. Rodrigues,
Zeitschrift Für Kristallographie - Crystalline Materials; https://doi.org/10.1515/zkri-2022-0054

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.
Zeitschrift Für Kristallographie - Crystalline Materials, Volume 238; https://doi.org/10.1515/zkri-2023-graphabs1-2

Article In this issue was published on January 1, 2023 in the journal Zeitschrift für Kristallographie - Crystalline Materials (volume 238, issue 1-2).
Zeitschrift Für Kristallographie - Crystalline Materials, Volume 238; https://doi.org/10.1515/zkri-2023-frontmatter1-2

Article Frontmatter was published on January 1, 2023 in the journal Zeitschrift für Kristallographie - Crystalline Materials (volume 238, issue 1-2).
Zeitschrift Für Kristallographie - Crystalline Materials, Volume 238, pp 47-56; https://doi.org/10.1515/zkri-2022-0051

Thermoelectric MxCo4Sb12 skutterudites are well-known to exhibit a reduced thermal conductivity thanks to the rattling effect of the M-filler at the large cages occurring in the framework, centered at the 2a sites of the I m 3 ‾ $Im\overline{3}$ space group. A novel Eu-filled skutterudite has been synthesized under high-pressure conditions at 3.5 GPa in a piston-cylinder hydrostatic press. The structural refinement from high-angular resolution synchrotron X-ray diffraction (SXRD) patterns unveils an unusual position for Eu filler atoms. By difference Fourier synthesis they are found at 12d sites, conforming statistically occupied octahedra within the mentioned cages around 2a positions. The Debye temperature was estimated by averaging the isotropic displacements by the atomic masses, leading to θ D ${\theta }_{D}$ of 273(2) K. Oftedal plots concerning the y and z Sb fractional positions, the unit-cell parameter a and M filling fraction include the novel Eu specimen in the trend observed for other filled materials prepared under high-pressure, including rare-earths, alkali or alkali-earth elements, all accepted as rattlers in filled skutterudites. A total thermal conductivity (κ) of 0.82 W m−1 K−1 is measured at 773 K for Eu0.02(1)Co4Sb12, below that of other filled skutterudites, which is promoted by the enhanced phonon scattering of Eu located at 12d sites. FE-SEM images showed large, homogeneous grains, well compacted after the high-pressure synthesis.
Yuning Meng, Donghui Liu, Qiaofa Lan, Ziyu Xie, Fei Niu, Xiaolin Zhang,
Zeitschrift Für Kristallographie - Crystalline Materials, Volume 238, pp 65-71; https://doi.org/10.1515/zkri-2022-0012

A two-dimensional uranyl organic framework (UOF) UO2(L)(DMA) (1) (H2L = 2-aminoisophthalic acid, DMA = N, N-dimethylacetamide) has been solvothermally synthesized and characterized thoroughly by elemental analysis, infrared spectroscopy, single-crystal X-ray diffraction, solid fluorescence, powder X-ray diffraction, thermogravimetric analysis, and UV–visible spectroscopy. Furthermore, the degradation efficiencies of UOF 1 to organic dye methylene blue (MB) and rhodamine B (RhB) are 93.2 and 86.5% under irradiation of visible light which indicates that UOF 1 has remarkable photocatalytic activity. UOF 1 also displayed a certain selectivity for mixed dyes of MB & RhB.
Maximilian Kai Reimann,
Zeitschrift Für Kristallographie - Crystalline Materials, Volume 238, pp 57-63; https://doi.org/10.1515/zkri-2022-0059

The intermetallic barium compounds BaTMg2 (T = Pd, Ag, Pt, Au) and BaAuCd2 were synthesized by reactions of the elements in sealed tantalum ampoules in muffle furnaces. The five compounds crystallize with the orthorhombic MgCuAl2 type structure, space group Cmcm, with small differences in chemical bonding between the magnesium and cadmium series. All samples were characterized through their Guinier powder diffraction patterns. The structures of BaPdMg2 (a = 444.57(4), b = 1174.67(10), c = 827.58(7) pm, wR2 = 0.0460, 475 F2 values, 16 variables), BaAuMg2 (a = 450.27(6), b = 1183.94(16), c = 838.76(11) pm, wR2 = 0.0355, 473 F2 values, 16 variables) and BaAuCd2 (a = 463.31(5), b = 1112.79(12), c = 826.63(8) pm, wR2 = 0.0453, 469 F2 values, 16 variables) were refined from single crystal X-ray diffraction data. The large barium atoms push the [TMg2] respectively [AuCd2] substructures apart. This allows fast moisture attack and leads to fast hydrolyzes of the samples when they get in contact with water. The influence of the difference in electronegativity between magnesium and cadmium is reflected for the pair of compounds BaAuMg2 and BaAuCd2. The magnesium compound shows the higher auridic character, while the cadmium compound shows a tendency towards a three-dimensional cadmium substructure.
, Alexandr Bush, Vladislav Kozlov
Zeitschrift Für Kristallographie - Crystalline Materials, Volume 238, pp 39-46; https://doi.org/10.1515/zkri-2022-0028

The xBa(Ti(1−y)Zry)O3–(1−x)PbTiO3 ceramic samples with x = 0.3, y = 0.95; x = 0.3, y = 0.7; x = 0.3, y = 0.3; x = 0.3, y = 0.05; x = 0.5, y = 0.05 were synthesized by a solid state reaction technique. The XRD patterns of these samples have anisotropic broadening of diffraction peaks. The crystallographic data were analyzed by the Rietveld method. During the refinement process the Stephens’s approach was used. All the samples studied are solid solutions with the tetragonal perovskite structure. The degree of tetragonal distortion of these solid solutions decreases with an increase in the Zr content. The microstructure analysis showed that the broadening of the diffraction peaks on the XRD patterns is due to both strains and small crystallite sizes.
, Galyna Nychyporuk, Judith Bönnighausen, Frank Stegemann, Volodymyr Pavlyuk, Rainer Pöttgen, Vasyl’ Zaremba
Zeitschrift Für Kristallographie - Crystalline Materials, Volume 238, pp 17-25; https://doi.org/10.1515/zkri-2022-0052

YNiIn and YCuIn form complete solid solutions YNiIn1−xAlx and YCuIn1−xAlx, which were characterized on the basis of X-ray powder diffraction. The ZrNiAl type crystal structures (space groups P 6 ‾ 2 m $P\overline{6}2m$ ) of YNiAl (a = 0.70386(9), c = 0.38327(4) nm, wR2 = 0.0424), YNiIn0.77Al0.23 (a = 0.73895(9), c = 0.37707(4) nm, wR2 = 0.0498) and YCuIn0.63Al0.37 (a = 0.73404(7), c = 0.39045(4) nm, wR2 = 0.0314) were refined from the single crystal X-ray diffraction data. Exemplarily the electronic structure of YNiAl was studied, manifesting substantial Ni–Al bonding within the three-dimensional [NiAl] substructure. Comparison of YNiAl with isotypic YNiIn shows stronger Ni–Al bonding as compared to Ni–In. Magnetic susceptibility measurements of YNiIn1−xAlx (x = 0.1, 0.2, 0.7 and 0.9), YNiIn and YNiAl in the temperature range 3–300 K indicated Pauli paramagnetic behaviour with molar magnetic susceptibility of about 0.15–0.22 × 10−3 emu/mol.
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