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A comparison of the concept of volume increments created by W. Biltz with that based on quantum mechanical calculations by R.F.W. Bader was performed for crystal structures of binary metal nitrides and ‐subnitrides. The mutual comparison of both concepts permits insights into the bonding relationships of these compounds and reveals the considerable range of volume demand of a strongly polarisable bonding partner, such as the nitride ion. Finally it becomes clear that the Biltz volume increments show a quantum‐chemical relevance in the chemistry of solids. 相似文献
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Nitrido-Sodalites. II. Synthesis, Crystal Structure, and Properties of M(6+(y/2)–x)H2x[P12N24]Zy with M = Fe, Co, Ni, Mn; Z = Cl, Br, I; 0 ≤ x ≤ 4; y ≤ 2 The nitrido sodalites M(6+(y/2)–x)H2x[P12N24]Zy with M = Fe, Co, Ni, Mn; Z = Cl, Br, I; 0 ≤ x ≤ 4; y ≤ 2 are obtained by the reaction of HPN2 or [PN(NH2)2]3 with the metal halogenide MZ2 (T = 700°C). The compounds are isotypic to Zn(7–x)H2x[P12N24]Cl2. An increase of the ionic radii of the cations or anions results in an expansion of the lattice which is caused by an increase of the P? N? P angle. The influence of the cation is more dominant than that of the anion. By reacting [PN(NH2)2]3 with metal halogenide (MZ2) hydrogen free, X-ray amorphous products are obtained. The formation of the chloride-containing P? N-sodalite in this reaction begins at temperatures below 450°C. 相似文献
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《Surface and interface analysis : SIA》2003,35(10):835-841
We have examined the optimal interface structure, ideal work of adhesion and bonding character of polar Ti(110)/TiN(111) interfaces by first‐principles density‐functional plane‐wave pseudopotential calculations. Both Ti‐ and N‐terminated interfaces, including six different interface structures, were calculated. The interface structure for each termination, continuing the TiN crystal structure across the interface, has the largest work of adhesion. Although both terminations yield substantial adhesion energies in the range 3–7 J m?2, the N‐terminated interface is ~4 J m?2 stronger than the Ti‐terminated interface. Analysis of the interfacial electronic structure shows that the Ti‐terminated interface is a mixed strong, metallic and weak covalent character, whereas the N‐terminated interface is a polar covalent bond similar to the Ti/TiC interface. Further study of the separation of the optimal interface shows that the cleavages will never fracture at the interface due to the strong bonding, which is consistent with the experimental results. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
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Nitrido-Silicates. II. High Temperature Syntheses and Crystal Structures of Sr2Si5N8 and Ba2Si5N8 Pure Sr2Si5N8 and Ba2Si5N8 were obtained by reaction of silicon diimide with metallic strontium and barium, respectively. The reactions have been carried out under nitrogen atmosphere in a specially developed high-frequency furnace at temperatures between 1 550 and 1 650°C. Sr2Si5N8 (Pmn21, a = 571.0(2), b = 682.2(2), c = 934.1(2) pm, Z = 2, R = 0.037, wR = 0.021) and Ba2Si5N8 (Pmn21, a = 578.3(2), b = 695.9(2), c = 939.1(2) pm, Z = 2, R = 0.022, wR = 0.018) are isotypic and contain M2+ ions as well as a three-dimensional covalent network structure of corner-sharing SiN4 tetrahedra. Two sorts of N occur with molar ratio 1 : 1 which are bonded to two and three Si, respectively. Predominantly, the N which are bonded to two Si belong to the coordination spheres of the M2+ ions. 相似文献
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Tingke Rao Prof. Maria Luisa Saladino Prof. Yuanxing Fang Prof. Xinchen Wang Dr. Cristina Giordano 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(72):16676-16682
A versatile synthetic strategy for the preparation of multimetallic oxynitrides has been designed and here exemplarily discussed considering the preparation of nanoscaled zinc–gallium oxynitrides and zinc–gallium–indium oxynitrides, two important photocatalysts of new generation, which proved to be active in key energy related processes from pollutant decomposition to overall water splitting. The synthesis presented here allows the preparation of small nanoparticles (less than 20 nm in average diameter), well-defined in size and shape, yet highly crystalline and with the highest surface area reported so far (up to 80 m2 g−1). X-ray diffraction studies show that the final material is not a mixture of single oxides but a distinctive compound. The photocatalytic properties of the oxynitrides have been tested towards the decomposition of an organic dye (as a model reaction for the decomposition of air pollutants), showing better photocatalytic performances than the corresponding pure phases (reaction constant 0.22 h−1), whereas almost no reaction was observed in absence of catalyst or in the dark. The photocatalysts have been also tested for H2 evolution (semi-reaction of the water splitting process) with results comparable to the best literature values but leaving room for further improvement. 相似文献