Zeitschrift für Kristallographie - Crystalline Materials最新文献

筛选
英文 中文
Synthesis and crystal structure of a tripeptide comprising a centrally placed non-coded aromatic γ-amino acid 包含中心位置非编码芳香族γ-氨基酸的三肽的合成与晶体结构
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 2024-09-18 DOI: 10.1515/zkri-2024-0095
Purak Das, Suven Das, Arpita Dutta
{"title":"Synthesis and crystal structure of a tripeptide comprising a centrally placed non-coded aromatic γ-amino acid","authors":"Purak Das, Suven Das, Arpita Dutta","doi":"10.1515/zkri-2024-0095","DOIUrl":"https://doi.org/10.1515/zkri-2024-0095","url":null,"abstract":"A protected tripeptide Boc-<jats:sc>l</jats:sc>-Leu-5-AIA-Aib-OMe was synthesized where <jats:italic>5</jats:italic>-aminoisophthalic acid (5-AIA), a rigid non-coded aromatic γ-amino acid is incorporated as central residue. The single crystal X-ray diffraction study indicates that the peptide self-assembles into supramolecular sheet through intermolecular hydrogen bonding interaction N–H⋯O and <jats:italic>π</jats:italic> ··· <jats:italic>π</jats:italic> interaction.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142257128","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}
引用次数: 0
1-Nitronaphthalene, a non-OD, non-MDO polytype 1-硝基萘,一种非 OD、非MDO 聚类
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 2024-09-18 DOI: 10.1515/zkri-2024-0089
Matthias Schöbinger, Berthold Stöger
{"title":"1-Nitronaphthalene, a non-OD, non-MDO polytype","authors":"Matthias Schöbinger, Berthold Stöger","doi":"10.1515/zkri-2024-0089","DOIUrl":"https://doi.org/10.1515/zkri-2024-0089","url":null,"abstract":"Crystals of 1-nitronaphthalene were grown by evaporation of a methanol solution. The structure [<jats:italic>P</jats:italic>2<jats:sub>1</jats:sub>/<jats:italic>c</jats:italic>, <jats:italic>a</jats:italic> = 13.2780(13) Å, <jats:italic>b</jats:italic> = 3.8131(3)° Å, <jats:italic>c</jats:italic> = 31.851(3) Å, <jats:italic>β</jats:italic> = 91.173(8), <jats:italic>V</jats:italic> = 1,612.3 Å<jats:sup>3</jats:sup>] was solved from a crystal twinned by twofold rotation about [100]. Twinning is explained by the polytype character: layers with (idealized) <jats:italic>p</jats:italic>2<jats:sub>1</jats:sub>11 symmetry can connect via either 1‾ or 2<jats:sub>1</jats:sub> operations, leading to geometrically distinct pairs of layers. In the twin individuals, the two kinds of contacts alternate, at the composition plane two subsequent contacts of the same type are realized.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"69 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142257129","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}
引用次数: 0
Crystal structure and tautomeric state of Pigment Red 48:2 from X-ray powder diffraction and solid-state NMR 从 X 射线粉末衍射和固态核磁共振分析颜料红 48:2 的晶体结构和同分异构体状态
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 2024-09-12 DOI: 10.1515/zkri-2023-0042
Federica Bravetti, Robert Hühn, Simone Bordignon, Sylvia Reibeling, Martin U. Schmidt
{"title":"Crystal structure and tautomeric state of Pigment Red 48:2 from X-ray powder diffraction and solid-state NMR","authors":"Federica Bravetti, Robert Hühn, Simone Bordignon, Sylvia Reibeling, Martin U. Schmidt","doi":"10.1515/zkri-2023-0042","DOIUrl":"https://doi.org/10.1515/zkri-2023-0042","url":null,"abstract":"Pigment Red 48:2 is an industrially important hydrazone pigment, used for the colouration of plastics and printing inks. The crystal structure of the commercial phase was solved and refined from X-ray powder diffraction data. The phase (P.R.48:2, α-phase) was found to be a monohydrate with a chemical composition of Ca[C<jats:sub>18</jats:sub>H<jats:sub>11</jats:sub>ClN<jats:sub>2</jats:sub>O<jats:sub>6</jats:sub>S]·H<jats:sub>2</jats:sub>O. Its tautomeric state was investigated by multinuclear solid-state NMR. The <jats:sup>15</jats:sup>N CPMAS unambiguously revealed the compound to adopt the hydrazone tautomeric form in the solid state. In an unrestrained Rietveld refinement, the crystal structure did not significantly change. The crystal structure was confirmed by dispersion-corrected DFT optimisation, which also included the calculation of solid-state NMR chemical shifts. Heating the monohydrate to about 200 °C results in an anhydrate (P.R.48:2, β-phase), which has not been described before. Its crystal structure was determined by X-ray powder diffraction, and confirmed by DFT-D, too. Solid-state NMR spectra confirmed that the crystal structure of P.R.48:2 remains mostly unchanged upon dehydration and that also the hydrazone tautomeric form is maintained. Both crystal structures are similar and present a double-layer structure. The non-polar layer contains the phenyl and naphthalene moieties, whereas the polar/ionic layer comprehends the calcium ions, carboxylate, sulfonate, carbonyl groups and water molecules. The calcium ions have a coordination number of 8 and 7 in the monohydrate and anhydrate phases, respectively. For the corresponding Mn salt (Pigment Red 48:4), at least two phases were found, but the quality of the powder patterns did not allow determining their crystal structures.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"30 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142223447","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}
引用次数: 0
Mechanochemical synthesis of (Mg1−x Fe x )2SiO4 olivine phases relevant to Martian regolith: structural and spectroscopic characterizations 与火星残积岩相关的(Mg1-x Fe x)2SiO4橄榄石相的机械化学合成:结构和光谱特性分析
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 2024-07-29 DOI: 10.1515/zkri-2024-0078
Md. Izzuddin Jundullah Hanafi, M. Mangir Murshed, Lars Robben, Thorsten M. Gesing
{"title":"Mechanochemical synthesis of (Mg1−x Fe x )2SiO4 olivine phases relevant to Martian regolith: structural and spectroscopic characterizations","authors":"Md. Izzuddin Jundullah Hanafi, M. Mangir Murshed, Lars Robben, Thorsten M. Gesing","doi":"10.1515/zkri-2024-0078","DOIUrl":"https://doi.org/10.1515/zkri-2024-0078","url":null,"abstract":"To fabricate metals from the base materials for future Mars exploration, synthesis of representative olivine phases and their structural and spectroscopic characterizations are of crucial importance. Using mechanochemical technique that mimics the mechanical weathering, a complete solid solution of (Mg<jats:sub>1−<jats:italic>x</jats:italic> </jats:sub>Fe<jats:sub> <jats:italic>x</jats:italic> </jats:sub>)<jats:sub>2</jats:sub>SiO<jats:sub>4</jats:sub> has been synthesized to investigate the associated crystal chemical properties. X-ray powder diffraction data Rietveld analysis confirms that each polycrystalline sample crystallizes in space group <jats:italic>Pbnm</jats:italic>. The average crystallite size ranges between 80(1) nm and 223(4) nm. Each lattice parameter increases with increasing Fe-content due to the larger Fe<jats:sup>2+</jats:sup> radius than that of Mg<jats:sup>2+</jats:sup>, following Vegard’s rule. For a given nominal chemical composition, substitution of Mg with Fe at the <jats:italic>M</jats:italic>1-site (4<jats:italic>a</jats:italic>: 0,0,0) is preferred to the <jats:italic>M</jats:italic>2-site (4<jats:italic>c</jats:italic>: <jats:italic>x</jats:italic>,<jats:italic>y</jats:italic>,¼). As a consequence, the average Fe-content lies slightly below the equivalence line for <jats:italic>x</jats:italic> = 0.2–0.8, indicating that the Fe/Mg ratio in the amorphous scattering content is most likely greater than unity. Characteristic Raman spectral features of the olivines have been explained in terms of the chemical composition (<jats:italic>x</jats:italic>). Simple regression models are demonstrated based on both X-ray diffraction and Raman spectroscopic data for the calculation of Mg/Fe in olivines. Diffuse reflectance UV/Vis spectra RATD analysis shows each olivine phase possesses direct band-gap between 3.38(3) eV and 4.90(3) eV. This study could keep valuable information to relevant databases for future human missions on Mars, in particular, for precise estimation of the representative olivines from the remote X-ray diffraction and spectroscopic data.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"45 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141864886","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}
引用次数: 0
The crystal and molecular structure of (R)-sirtinol – C26H22N2O2 – a chemo-sensitive enhancer and ligand in metal complexes with important bio-inorganic applications (R)-松脂醇 - C26H22N2O2 的晶体和分子结构 - 一种具有重要生物无机应用价值的化学敏感增强剂和金属配合物配体
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 2024-07-23 DOI: 10.1515/zkri-2024-0073
Ivan Bernal, Roger A. Lalancette, Ahmad Hudaihed, Pavel Kucheryavy
{"title":"The crystal and molecular structure of (R)-sirtinol – C26H22N2O2 – a chemo-sensitive enhancer and ligand in metal complexes with important bio-inorganic applications","authors":"Ivan Bernal, Roger A. Lalancette, Ahmad Hudaihed, Pavel Kucheryavy","doi":"10.1515/zkri-2024-0073","DOIUrl":"https://doi.org/10.1515/zkri-2024-0073","url":null,"abstract":"Sirtinol is a known inhibitor of sirtuin proteins – a family of deacetylases involved in the physiology of aging. Its crystalline structure has never been determined except when bound to Fe(III) where it participates in the seven-fold coordination of the metal or to Cu(II) where it acts as a bidentate or tridentate ligand. Herein, we describe the structure of this important molecule, as follows: (a) the prevalent form of the keto-enol tautomerism in the solid state, and (b) in solution. Do they match? If not, how? The crystals of (<jats:italic>R</jats:italic>)-sirtinol are characterized by a large number of <jats:italic>π–π</jats:italic> bonded interactions linking molecules in infinite ribbons, which, in turn, are linked by additional <jats:italic>π–π</jats:italic> interactions of a variety of types, and by hydrogen bonds. In the latter case, we confirm by NMR that the X-ray determined position of an important H atom is on a N atom rather than on an O, which is how the molecule is usually depicted.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"69 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141778380","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}
引用次数: 0
Synthesis, characterization and structure-property relations in mullite-type Pb2(Pb1−x Sn x )O4 solid solution 莫来石型 Pb2(Pb1-x Sn x )O4 固溶体的合成、表征和结构-性能关系
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 2024-07-15 DOI: 10.1515/zkri-2024-0088
Christopher S. Reuter, M. M. Murshed, Michael Fischer, T. Gesing
{"title":"Synthesis, characterization and structure-property relations in mullite-type Pb2(Pb1−x\u0000 Sn\u0000 x\u0000 )O4 solid solution","authors":"Christopher S. Reuter, M. M. Murshed, Michael Fischer, T. Gesing","doi":"10.1515/zkri-2024-0088","DOIUrl":"https://doi.org/10.1515/zkri-2024-0088","url":null,"abstract":"\u0000 The crystal structures of both Pb2PbO4 (Pb3O4) and Pb2SnO4 at room temperature can be described using mullite-type setting in the space groups P42/mbc and Pbam, respectively. At what chemical extend the crystal structure prefers either of the space groups would be an excellent playground in the Pb2(Pb1−x\u0000 Sn\u0000 x\u0000 )O4 solid solution. Members of the solid solutions have been prepared by solid-state reactions carried out in sealed quartz tubes. Each sample has been found to be phase pure confirmed by X-ray powder diffraction data Rietveld refinement. Samples with higher tin content require higher synthesis temperatures, and controlled decomposition of Pb3O4 serves as the source for both Pb2+ and Pb4+ cations. Since the Pb4+ cation is larger than Sn4+, the MO6 polyhedral volume decreases with increasing Sn-content. As such, each metric parameter shows a linear trend following Vegard’s rule. The concomitant contraction of the MO6 octahedra and the high stereo-chemical activity of the 6s\u0000 2 lone electron pairs of lead in the Pb2+O4 distorted pyramid results in symmetry reduction. DFT suggests dynamical instability of the tetragonal Pb3O4 while Pb2SnO4 keeps orthorhombic symmetry at low temperatures, which agrees well with the experimental findings. The global blue shift of the vibrational mode frequencies is explained by the quasi-harmonic approach. The indirect band-gap linearly increases from 2.1(1) eV (x = 0) to a maximum value of 2.5(1) eV for x = 0.8 followed by a sharp drop towards Pb2SnO4. Thermogravimetric analysis demonstrates higher thermal stability with increasing Sn-content, which is explained in terms of higher bond strength of Sn–O than that of Pb–O in the MO6 octahedra.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"22 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141648057","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}
引用次数: 0
CaRu2Zn10, SrRu2Zn10 and EuRu2Zn10 – new superstructure variants of ThMn12 CaRu2Zn10、SrRu2Zn10 和 EuRu2Zn10 - ThMn12 的新上层结构变体
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 2024-07-15 DOI: 10.1515/zkri-2024-0084
T. Block, Jutta Kösters, Samir F. Matar, Valentin Antoine Chamard, Rainer Pöttgen
{"title":"CaRu2Zn10, SrRu2Zn10 and EuRu2Zn10 – new superstructure variants of ThMn12","authors":"T. Block, Jutta Kösters, Samir F. Matar, Valentin Antoine Chamard, Rainer Pöttgen","doi":"10.1515/zkri-2024-0084","DOIUrl":"https://doi.org/10.1515/zkri-2024-0084","url":null,"abstract":"\u0000 The zinc-rich intermetallic phases CaRu2Zn10, SrRu2Zn10 and EuRu2Zn10 were synthesized by induction-melting of the elements in sealed tantalum ampoules followed by annealing to increase the crystallinity. The samples were characterized by powder X-ray diffraction and the structures were refined from single crystal X-ray diffractometer data: new type, P42/nnm, a = 894.68(14), c = 518.44(9) pm, wR2 = 0.0830, 432 F\u0000 2 values, 22 variables for CaRu2Zn10, a = 907.01(10), c = 516.35(6), wR2 = 0.0469, 445 F\u0000 2 values, 22 variables for SrRu2Zn10 and a = 902.84(9), c = 515.91(5) pm, wR2 = 0.0469, 434 F\u0000 2 values, 22 variables for EuRu2Zn10. The three structures are new ordering variants of the aristotype ThMn12. They are discussed on the basis of a group-subgroup scheme and compared to the known superstructures CaCr2Al10, ErNi10Si2 and ScFe6Ga6. The calcium atoms within the Ca@Ru4Zn16 polyhedra have flattened tetrahedral ruthenium coordination, reducing the calcium site symmetry to \u0000 \u0000 \u0000 \u0000 \u0000 4\u0000 ‾\u0000 \u0000 \u0000 \u0000 \u0000$bar{4}$\u0000\u0000 \u0000 \u0000 2m (instead of 4/mmm in the aristotype). Electronic structure calculations show a substantial charge transfer from calcium to ruthenium and an almost neutral zinc substructure.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"120 20","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141646979","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}
引用次数: 0
Synthesis and structural characterization of supramolecular cocrystals of [(4-cyano-1-methylpyridinium)2-(18-crown-6)] diiodide (4-氰基-1-甲基吡啶鎓)2-(18-冠-6)]二碘化物超分子共晶体的合成与结构表征
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 2024-07-04 DOI: 10.1515/zkri-2024-0085
Venkataraman Balasubramanian, Sukumar Kalpana, Aziz Ibragimov, Chellakarungu Balakrishnan
{"title":"Synthesis and structural characterization of supramolecular cocrystals of [(4-cyano-1-methylpyridinium)2-(18-crown-6)] diiodide","authors":"Venkataraman Balasubramanian, Sukumar Kalpana, Aziz Ibragimov, Chellakarungu Balakrishnan","doi":"10.1515/zkri-2024-0085","DOIUrl":"https://doi.org/10.1515/zkri-2024-0085","url":null,"abstract":"This study focuses on synthesizing and characterizing supramolecular cocrystals derived from 4-cyano-1-methylpyridinium iodide and 18-crown-6. The synthesis employed a solvent evaporation technique, followed by a thorough structural analysis utilizing XRD methods. The compound’s purity is confirmed by powder XRD analysis, while single-crystal XRD confirms its triclinic system packing with a centrosymmetric space group (<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>1</m:mn> <m:mo>‾</m:mo> </m:mover> </m:mrow> </m:math> <jats:tex-math>$Poverline{1}$</jats:tex-math> <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"graphic/j_zkri-2024-0085_ineq_001.png\"/> </jats:alternatives> </jats:inline-formula>). The findings unveiled the emergence of unique cocrystals characterized by distinct molecular configurations supported by hydrogen bonding and ion-dipole interactions. Through diffuse reflectance spectral measurements, the direct band gap energy was assessed at 2.36 eV. Thermogravimetric analysis was utilized to evaluate the thermal properties of the compound across varying temperatures. The compound’s elemental composition and surface morphology were analyzed through investigations using EDS and SEM.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"221 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141552299","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}
引用次数: 0
Structural influences of the substituents of tridentate triazole-based ligands – more than just a minor role in the solid-state structure 三叉三唑配体取代基的结构影响--在固态结构中的作用不仅仅是次要的
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 2024-07-03 DOI: 10.1515/zkri-2024-0069
Simon Kroos, Marian Hebenbrock
{"title":"Structural influences of the substituents of tridentate triazole-based ligands – more than just a minor role in the solid-state structure","authors":"Simon Kroos, Marian Hebenbrock","doi":"10.1515/zkri-2024-0069","DOIUrl":"https://doi.org/10.1515/zkri-2024-0069","url":null,"abstract":"New triazole-based tridentate ligands were synthesized, and their crystal structures determined. Through comparison with the crystal structures of the starting materials and related published ligands, dependencies of intermolecular interactions based on the substitution patterns of the triazole motif were identified. In addition to π-stacking interactions, hydrogen bonding, and C–H···π interactions emerged as key players in intermolecular interactions. The observed variations in these interactions will aid in the design of platinum(II) complexes with specific properties.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"34 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141552300","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}
引用次数: 0
Multinuclear solid state NMR spectroscopy of ternary rare-earth silicides RET 2Si2 and germanides LaT 2Ge2 (RE = Sc, Y, La, Lu; T = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, Au) 三元稀土硅化物 RET 2Si2 和锗化物 LaT 2Ge2 的多核固态 NMR 光谱(RE = Sc、Y、La、Lu;T = Fe、Co、Ni、Cu、Ru、Rh、Pd、Ag、Os、Ir、Pt、Au)
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 2024-06-29 DOI: 10.1515/zkri-2024-0068
Christopher Benndorf, Hellmut Eckert, Rainer Pöttgen
{"title":"Multinuclear solid state NMR spectroscopy of ternary rare-earth silicides RET 2Si2 and germanides LaT 2Ge2 (RE = Sc, Y, La, Lu; T = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, Au)","authors":"Christopher Benndorf, Hellmut Eckert, Rainer Pöttgen","doi":"10.1515/zkri-2024-0068","DOIUrl":"https://doi.org/10.1515/zkri-2024-0068","url":null,"abstract":"A series of ternary rare earth – transition metal – tetrelides <jats:italic>RET</jats:italic> <jats:sub>2</jats:sub> <jats:italic>Tt</jats:italic> <jats:sub>2</jats:sub> (<jats:italic>RE</jats:italic> = Sc, Y, La, Lu; <jats:italic>T</jats:italic> = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, Au; <jats:italic>Tt</jats:italic> = Si, Ge) was synthesized by arc melting of the elements and subsequent annealing. The samples were characterized by powder X-ray diffraction and in addition, the structures of <jats:italic>RE</jats:italic>Os<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub> (<jats:italic>RE</jats:italic> = Y, La, Lu), LaAu<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub>, LaAg<jats:sub>2</jats:sub>Ge<jats:sub>2</jats:sub> and LaAu<jats:sub>2</jats:sub>Ge<jats:sub>2</jats:sub> were refined from single crystal X-ray diffractometer data. The tetrelides crystallize with the ThCr<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub> type (<jats:italic>I</jats:italic>4/<jats:italic>mmm</jats:italic>) except the platinum compounds which adopt the <jats:italic>klassengleiche</jats:italic> superstructure of the CaBe<jats:sub>2</jats:sub>Ge<jats:sub>2</jats:sub> type (<jats:italic>P</jats:italic>4/<jats:italic>nmm</jats:italic>). The transition metal atoms have tetrahedral tetrel coordination and the tetrahedra condense to layers via common edges. The stacking of these layers leads to <jats:italic>Tt</jats:italic>−<jats:italic>Tt</jats:italic> bonds in the ThCr<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub> type phases and heteroatomic <jats:italic>T</jats:italic>−<jats:italic>Tt</jats:italic> bonds in the CaBe<jats:sub>2</jats:sub>Ge<jats:sub>2</jats:sub> type phases. The rare earth atoms fill larger cages within these three-dimensional networks (coordination number 16 with <jats:italic>RE</jats:italic>@<jats:italic>T</jats:italic> <jats:sub>8</jats:sub> <jats:italic>Tt</jats:italic> <jats:sub>8</jats:sub>) with site symmetries 4/<jats:italic>mmm</jats:italic> (ThCr<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub> type) and 4<jats:italic>mm</jats:italic> (CaBe<jats:sub>2</jats:sub>Ge<jats:sub>2</jats:sub> type). Systematic multinuclear solid state NMR spectroscopic investigations allowed observing the effect of the involved rare-earth metal, transition metal and tetrel group element, respectively. In particular, <jats:sup>29</jats:sup>Si isotropic resonance shifts can be predicted from element-specific increments and interatomic Si–Si bonding interactions manifest themselves in axially symmetric magnetic shielding anisotropies.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"52 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141509098","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}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信