Zeitschrift für Naturforschung B最新文献

{"title":"A new class of pyrrolo[2,3-b]quinoxalines: synthesis, anticancer and antimicrobial activities","authors":"Bader A. Salameh, Eman H. Al-Hushki, Wamidh H. Talib, Raed Ghanem, Fatima-Azzahra Delmani, Asma I. Mahmod","doi":"10.1515/znb-2023-0050","DOIUrl":"https://doi.org/10.1515/znb-2023-0050","url":null,"abstract":"A series of 3-chloro-1-aryl-4-dihydro-2<jats:italic>H</jats:italic>-pyrrolo[2,3-<jats:italic>b</jats:italic>]quinoxalin-2-ones and 3-chloro-1-aryl-6,7-dimethyl-1,4-dihydro-2<jats:italic>H</jats:italic>-pyrrolo[2,3-<jats:italic>b</jats:italic>]quinoxalin-2-ones was prepared by the condensation of <jats:italic>o</jats:italic>-phenylenediamine or 4,5-dimethyl-1,2-aminobenzene with <jats:italic>N</jats:italic>-aryl-3,4-dichloro-maleimides. All the prepared quinoxalines were tested for their antitumor activity against three human cancer cell lines (prostate cells PC3, colorectal cells Caco-2, and cervical cells HeLa), and a mammalian cell line (Vero cells). The compounds were also tested for their antibacterial properties against three different bacterial cells <jats:italic>Escherichia coli</jats:italic>, <jats:italic>Bacillus spizizenii,</jats:italic> and <jats:italic>Pseudomonas aeruginosa</jats:italic>. The compounds 3c, 3d, 3g, 3h, 3i and 4a, 4b, 4h showed anti-proliferative activity against the tested cell lines. Regarding their antibacterial activity, compounds 3a, 3g, 4a, and 4h showed inhibitory activity against <jats:italic>E. coli</jats:italic>, and <jats:italic>B. spizizenii</jats:italic> only.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":"146 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140573862","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ni2Mo3N: crystal structure, thermal properties, and catalytic activity for ammonia decomposition","authors":"Sophie Hund, Oscar Gómez-Cápiro, Holger Ruland, Eva M. Heppke, Martin Lerch","doi":"10.1515/znb-2023-0071","DOIUrl":"https://doi.org/10.1515/znb-2023-0071","url":null,"abstract":"Ni<jats:sub>2</jats:sub>Mo<jats:sub>3</jats:sub>N was synthesized by ammonolysis of NiMoO<jats:sub>4</jats:sub>, prepared by a sol-gel-based modified Pechini route. X-ray powder diffraction measurements confirmed that Ni<jats:sub>2</jats:sub>Mo<jats:sub>3</jats:sub>N crystallizes in a filled <jats:italic>β</jats:italic>-Mn type (cubic space group <jats:italic>P</jats:italic>4<jats:sub>1</jats:sub>32) with a lattice parameter of <jats:italic>a</jats:italic> = 6.6338 Å. Group theoretical methods were applied to elucidate the relation between the crystal structure of Ni<jats:sub>2</jats:sub>Mo<jats:sub>3</jats:sub>N and that of the rock salt type. The high-temperature behavior was investigated <jats:italic>in-situ</jats:italic> by X-ray diffraction measurements in flowing ammonia gas at temperatures up to 875 °C. Ni<jats:sub>2</jats:sub>Mo<jats:sub>3</jats:sub>N exhibits significant catalytical activity for ammonia decomposition, which is critically discussed in comparison to literature.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":"59 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140574031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ba3Mg4Au4 – a ternary auride composed of BaAu2- and BaMg2Au-related slabs","authors":"Maximilian Kai Reimann, Jutta Kösters, Rainer Pöttgen","doi":"10.1515/znb-2023-0033","DOIUrl":"https://doi.org/10.1515/znb-2023-0033","url":null,"abstract":"The ternary auride Ba<jats:sub>3</jats:sub>Mg<jats:sub>4</jats:sub>Au<jats:sub>4</jats:sub> was synthesized from the elements in a sealed tantalum ampoule. The Ba<jats:sub>3</jats:sub>Mg<jats:sub>4</jats:sub>Au<jats:sub>4</jats:sub> structure was refined from single-crystal X-ray diffractometer data: Gd<jats:sub>3</jats:sub>Cu<jats:sub>4</jats:sub>Ge<jats:sub>4</jats:sub> type, space group <jats:italic>Immm</jats:italic>, <jats:italic>a</jats:italic> = 447.95(10), <jats:italic>b</jats:italic> = 843.07(18), <jats:italic>c</jats:italic> = 1564.2(5) pm, <jats:italic>wR</jats:italic>2 = 0.0935, 680 <jats:italic>F</jats:italic> <jats:sup>2</jats:sup> values, 23 variables. Ba<jats:sub>3</jats:sub>Mg<jats:sub>4</jats:sub>Au<jats:sub>4</jats:sub> is a 1:2 intergrowth structure of BaAu<jats:sub>2</jats:sub>-(AlB<jats:sub>2</jats:sub> type) and BaMg<jats:sub>2</jats:sub>Au-(MgCuAl<jats:sub>2</jats:sub> type) related slabs. The two crystallographically independent gold atoms both have tricapped trigonal prismatic coordination, i.e. Au1@Mg<jats:sub>6</jats:sub>Ba<jats:sub>3</jats:sub> and Au2@Mg<jats:sub>2</jats:sub>Ba<jats:sub>6</jats:sub>Au. The Au–Mg (284–303 pm) and Ba–Au (331–349 pm) distances cover small ranges that are close to the sums of the covalent radii. The magnesium atoms in the MgCuAl<jats:sub>2</jats:sub>-related slab show Mg–Mg distances of 320–332 pm. The different coloring variants of the Gd<jats:sub>3</jats:sub>Cu<jats:sub>4</jats:sub>Ge<jats:sub>4</jats:sub> type are briefly discussed.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":"23 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140574028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Hybrid Monte Carlo study of argon solidification","authors":"Vahideh Alizadeh, Marco Garofalo, Carsten Urbach, Barbara Kirchner","doi":"10.1515/znb-2023-0107","DOIUrl":"https://doi.org/10.1515/znb-2023-0107","url":null,"abstract":"A GPU-based implementation of the Hybrid Monte Carlo (HMC) algorithm is presented to explore its utility in the chemistry of solidification at the example of liquid to solid argon. We validate our implementation by comparing structural characteristics of argon fluid-like phases from HMC and MD simulations. Examining solidification, both MD and HMC show similar trends. Despite observable differences, MD simulations and HMC agree within the errors during the phase transition. Introducing voids decreases the solidification temperature, aiding in the formation of a well-structured solids. Further, our findings highlight the importance of larger system sizes in simulating solidification processes. Simulations with a temperature dependent potential show ambiguous results for the solidification which may be attributed to the small system sizes. Future work aims to expand HMC capabilities for complex chemical phenomena in phase transitions.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":"30 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140591134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals","authors":"Stefan Grimme, Thomas Rose","doi":"10.1515/znb-2023-0088","DOIUrl":"https://doi.org/10.1515/znb-2023-0088","url":null,"abstract":"This work presents a periodic extension of the GFN-FF force field for molecular crystals named mcGFN-FF. Non-covalent interactions in the force field are adjusted to reduce the systematic overbinding of the original, molecular version for molecular crystals. A diverse set of molecular crystal benchmarks for lattice energies and unit cell volumes is studied. The modified force field shows good results with a mean absolute relative deviation (MARD) of 19.9 % for lattice energies and 10.0 % for unit cell volumes. In many cases, mcGFN-FF approaches the accuracy of the GFN1-xTB quantum chemistry method which has an MARD of 18.7 % for lattice energies and 6.2 % for unit cell volumes. Further, the newly compiled mcVOL22 benchmark set is presented which features r<jats:sup>2</jats:sup>SCAN-D4/900 eV DFT reference volumes for molecular crystals with phosphorus-, sulfur-, and chlorine-containing compounds of various sizes. Overall, the mcGFN-FF poses an efficient tool for the optimization and energetic screening of molecular crystals containing elements up to radon.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":"3 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140574009","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ionic conductivity of nanocrystalline γ-AgI prepared by high-energy ball milling","authors":"Anna Jodlbauer, Maria Gombotz, Bernhard Gadermaier, Paul Heitjans, H. Martin R. Wilkening","doi":"10.1515/znb-2023-0081","DOIUrl":"https://doi.org/10.1515/znb-2023-0081","url":null,"abstract":"The compound AgI crystallizes, depending on temperature and pressure, with various crystal structures. While <jats:italic>α</jats:italic>-AgI is the stable form at elevated temperatures, the <jats:italic>β</jats:italic> and the <jats:italic>γ</jats:italic> forms exist at lower temperatures. Variants with stacking sequences different than in pure <jats:italic>β</jats:italic>-AgI and <jats:italic>γ</jats:italic>-AgI enrich the complex crystallographic situation for AgI. In the study presented here, we converted a mixture of <jats:italic>β</jats:italic>-AgI and <jats:italic>γ</jats:italic>-AgI into nanostructured <jats:italic>γ</jats:italic>-AgI by mechanical treatment, that is, by high-energy ball milling of such a mixture under ambient conditions. Our work extends an earlier study by Ahmad (Z. Naturforsch. 2015, 70b, 17). We used variable-temperature, potentiostatic conductivity spectroscopy as well as electric modulus measurements to characterize the electric transport parameters. For the case that the sample is heated to temperatures near and above 420 K, preliminary information on the “resistance” of the electric conductivity against healing of defects are also collected. As compared to the unmilled but mixed sample, whose Ag<jats:sup>+</jats:sup> ionic transport is dominated by those ions residing in the <jats:italic>γ</jats:italic>-phase of AgI (0.25 eV vs. 0.46 eV in <jats:italic>β</jats:italic>-AgI), ball milling only leads to a small increase in overall electric conductivity (by a factor of 3–4) for nanocrystalline <jats:italic>γ</jats:italic>-AgI (0.25 eV). This observation is perfectly in line with a recent observation for the fast ion conductor Li<jats:sub>10</jats:sub>GeP<jats:sub>2</jats:sub>S<jats:sub>12</jats:sub> (Hogrefe et al., J. Am. Chem. Soc. 2022, 144, 9597): In materials with already rapid diffusion pathways, nanostructuring and the introduction of defects and distortions do not lead to significantly enhanced ion transport. Here, a careful analysis of data from conductivity and modulus spectroscopy helps identify which dynamic parameters are mainly responsible for the change in the overall conductivity upon mechanical treatment of coarse-grained <jats:italic>γ</jats:italic>-AgI.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140573863","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structures and crystallographic classification of titanium silicophosphates – with a note on structure and composition of silicophosphates “M 3P5SiO19”","authors":"Robert Glaum, Marcos Schöneborn, Felix Reinauer, Halil Shaqiri, Saiful M. Islam","doi":"10.1515/znb-2023-0099","DOIUrl":"https://doi.org/10.1515/znb-2023-0099","url":null,"abstract":"The crystal structures of Ti<jats:sup>III</jats:sup> <jats:sub>4</jats:sub>[Si<jats:sub>2</jats:sub>O(PO<jats:sub>4</jats:sub>)<jats:sub>6</jats:sub>] (<jats:inline-formula> <jats:alternatives> <m:math xmlns:m=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\"> <m:mrow> <m:mi>P</m:mi> <m:mover accent=\"true\"> <m:mn>3</m:mn> <m:mo>‾</m:mo> </m:mover> </m:mrow> </m:math> <jats:tex-math>$Poverline{3}$</jats:tex-math> <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"graphic/j_znb-2023-0099_ineq_001.png\" /> </jats:alternatives> </jats:inline-formula>, <jats:italic>Z</jats:italic> = 3, <jats:italic>a</jats:italic> = 14.733(1), <jats:italic>c</jats:italic> = 7.363(1) Å, <jats:italic>R</jats:italic>1 = 0.040, <jats:italic>wR</jats:italic>2 = 0.098, 7649 ind. refl., 170 variables), Fe<jats:sup>II</jats:sup> <jats:sub>0.79</jats:sub>Ti<jats:sup>III</jats:sup> <jats:sub>2.42</jats:sub>Ti<jats:sup>IV</jats:sup> <jats:sub>0.79</jats:sub>[Si<jats:sub>2</jats:sub>O(PO<jats:sub>4</jats:sub>)<jats:sub>6</jats:sub>] (<jats:inline-formula> <jats:alternatives> <m:math xmlns:m=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\"> <m:mrow> <m:mi>P</m:mi> <m:mover accent=\"true\"> <m:mn>3</m:mn> <m:mo>‾</m:mo> </m:mover> </m:mrow> </m:math> <jats:tex-math>$Poverline{3}$</jats:tex-math> <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"graphic/j_znb-2023-0099_ineq_002.png\" /> </jats:alternatives> </jats:inline-formula>, <jats:italic>Z</jats:italic> = 3, <jats:italic>a</jats:italic> = 14.6534(2), <jats:italic>c</jats:italic> = 7.3829(1) Å, <jats:italic>R</jats:italic>1 = 0.036, <jats:italic>wR</jats:italic>2 = 0.088, 4026 ind. refl., 171 variables), and Ti<jats:sup>III</jats:sup> <jats:sub>2</jats:sub>Ti<jats:sup>IV</jats:sup> <jats:sub>6</jats:sub>(PO<jats:sub>4</jats:sub>)<jats:sub>6</jats:sub>[Si<jats:sub>2</jats:sub>O(PO<jats:sub>4</jats:sub>)<jats:sub>6</jats:sub>] (<jats:inline-formula> <jats:alternatives> <m:math xmlns:m=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\"> <m:mrow> <m:mi>R</m:mi> <m:mover accent=\"true\"> <m:mn>3</m:mn> <m:mo>‾</m:mo> </m:mover> </m:mrow> </m:math> <jats:tex-math>$Roverline{3}$</jats:tex-math> <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"graphic/j_znb-2023-0099_ineq_003.png\" /> </jats:alternatives> </jats:inline-formula>, <jats:italic>Z</jats:italic> = 1, <jats:italic>a</jats:italic> = 8.446(2), <jats:italic>c</jats:italic> = 44.21(2) Å, <jats:italic>R</jats:italic>1 = 0.047, <jats:italic>wR</jats:italic>2 = 0.120, 1373 ind. refl., 109 variables) have been refined from single-crystal data. The structures show hexagonal closest packing of phosphate groups with metal cations and [Si<jats:sub>2</jats:sub>O] groups occupying octahedral voids [□(PO<jats:sub>4</jats:sub>)<jats:sub>6</jats:sub>]. The close relationship of these and other silicophosphate structures to the NiAs and <jats:italic>β</jats:italic>-Fe<jats:sub>2</jats:sub>(SO<jats:sub>4</jat","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":"120 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140573865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A molecular mechanics implementation of the cyclic cluster model","authors":"Juan Diego Samaniego-Rojas, Robin Gaumard, José Alejandre, Tzonka Mineva, Gerald Geudtner, Andreas M. Köster","doi":"10.1515/znb-2023-0090","DOIUrl":"https://doi.org/10.1515/znb-2023-0090","url":null,"abstract":"The implementation of the cyclic cluster model (CCM) for molecular mechanics is presented in the framework of the computational chemistry program <jats:sc>deMon</jats:sc>2<jats:sc>k</jats:sc>. Because the CCM is particularly well-suited for the description of periodic systems with defects, it can be used for periodic QM/MM approaches where the non-periodic QM part is treated as a defect in a periodic MM surrounding. To this end, we present here the explicit formulae for the evaluation of the Ewald sum and its first- and second-order derivatives as implemented in <jats:sc>deMon</jats:sc>2<jats:sc>k</jats:sc>. The outlined implementation was tested in molecular dynamics (MD) simulations and periodic structure optimization calculations. MD simulations of an argon system were carried out using the Nosé-Hoover chain (NHC) thermostat and the Martyna-Tobias-Klein (MTK) barostat to control the temperature and pressure of the system, respectively. For the validation of CCM structure optimization a set of molecular crystals were optimized using the Ewald method for the evaluation of the electrostatic interactions. Two optimization procedures for the determination of the atomic positions and CCM cell parameters were tested. Our results show that the simultaneous optimization of the atomic positions and cell parameters is most efficient.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":"12 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140574102","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Oxygen diffusion in β-Ga2O3 single crystals under different oxygen partial pressures at 1375 °C","authors":"Johanna Uhlendorf, Harald Schmidt","doi":"10.1515/znb-2023-0091","DOIUrl":"https://doi.org/10.1515/znb-2023-0091","url":null,"abstract":"The monoclinic <jats:italic>β</jats:italic>-polymorph of gallium oxide is a semiconductor with an ultra-wide bandgap. It is becoming increasingly significant for various technological applications. We have investigated the tracer self-diffusion of oxygen in <jats:italic>β</jats:italic>-Ga<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> single crystals as a function of the oxygen partial pressure (2, 20 and 200 mbar) at a temperature of 1375 °C. Isotopically enriched <jats:sup>18</jats:sup>O<jats:sub>2</jats:sub> gas was used as a tracer source and secondary ion mass spectrometry to analyze depth profiles. We observed that, with decreasing oxygen partial pressure, the diffusivities at a given temperature increase significantly. We suggest that this behaviour can be explained by a change in the diffusion mechanism from oxygen interstitials to oxygen vacancies.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":"92 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140573864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cu2Mg5Sn5Se16 – the first selenospinel of the A2B5C5X16 type","authors":"Kevin D. Profita, Eva M. Heppke","doi":"10.1515/znb-2023-0098","DOIUrl":"https://doi.org/10.1515/znb-2023-0098","url":null,"abstract":"A new member of the A<jats:sub>2</jats:sub>B<jats:sub>5</jats:sub>C<jats:sub>5</jats:sub>X<jats:sub>16</jats:sub> family of compounds – the first one containing Se – has been synthesized. Following a one-step mechanochemical synthesis route, starting from the binary selenides and Mg metal, Cu<jats:sub>2</jats:sub>Mg<jats:sub>5</jats:sub>Sn<jats:sub>5</jats:sub>Se<jats:sub>16</jats:sub> has been obtained. Structural evaluation was carried out using X-ray diffraction with subsequent Rietveld refinement. Cu<jats:sub>2</jats:sub>Mg<jats:sub>5</jats:sub>Sn<jats:sub>5</jats:sub>Se<jats:sub>16</jats:sub> adopts the spinel type with space group <jats:italic>Fd</jats:italic> <jats:inline-formula> <jats:alternatives> <m:math xmlns:m=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\"> <m:mrow> <m:mover accent=\"true\"> <m:mn>3</m:mn> <m:mo>‾</m:mo> </m:mover> </m:mrow> </m:math> <jats:tex-math>$overline{3}$</jats:tex-math> <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"graphic/j_znb-2023-0098_ineq_001.png\" /> </jats:alternatives> </jats:inline-formula> <jats:italic>m</jats:italic> and exhibits a statistical distribution of Cu, Mg, and Sn on Wyckoff position 16<jats:italic>d</jats:italic> whereas Wyckoff position 8<jats:italic>a</jats:italic> is only occupied by Mg. Despite the fact that structures containing MgSe<jats:sub>4</jats:sub> tetrahedra are rare in the literature, it appeared to be the most plausible way of distributing the cations in this compound.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":"149 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140574047","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}