Abstract The gallide SrMg2Ga2 was obtained by direct reaction of the elements in a sealed tantalum ampoule. Single crystals were grown by slowly cooling the sample within a muffle furnace. The SrMg2Ga2 structure was refined from single crystal X-ray diffractometer data: I4/mmm, a = 450.52(7), c = 1169.39(18) pm, wR2 = 0.0349, 164 F2 values, 11 variables. The magnesium and gallium atoms build up a three-dimensional [Mg2Ga2] network which is composed of layers of edge-sharing MgGa4 tetrahedra with 280 pm Mg–Ga. Adjacent layers are condensed by Ga–Ga bonding (253 pm). The strontium atoms fill large Ga8Mg8 cages. Electronic structure calculations within Density Functional Theory (DFT) show charge transfers from Sr and Mg to Ga with ionocovalent behavior. The electronic density of states is dominated by Ga states and reveals metallic behavior. The chemical bonding is strong with dominant Mg–Ga and Ga–Ga mixing.
摘要:在密封钽安瓿中直接反应制备了SrMg2Ga2镓。通过在马弗炉中缓慢冷却样品来生长单晶。根据单晶x射线衍射数据对SrMg2Ga2结构进行细化:I4/mmm, a = 450.52(7)， c = 1169.39(18) pm, wR2 = 0.0349, 164个F2值，11个变量。镁和镓原子组成了一个三维的[Mg2Ga2]网络，该网络由具有280 pm Mg-Ga的边缘共享MgGa4四面体层组成。相邻层由Ga-Ga键合而成(253 pm)。锶原子充满了巨大的ga8m8笼。密度泛函理论(DFT)中的电子结构计算表明，从Sr和Mg到Ga的电荷转移具有离子共价行为。态的电子密度以Ga态为主，表现出金属的行为。化学键强，以Mg-Ga和Ga-Ga混合为主。
{"title":"SrMg2Ga2 with ThCr2Si2-type structure","authors":"M. Reimann, S. Matar, Rainer Pöttgen","doi":"10.1515/znb-2023-0028","DOIUrl":"https://doi.org/10.1515/znb-2023-0028","url":null,"abstract":"Abstract The gallide SrMg2Ga2 was obtained by direct reaction of the elements in a sealed tantalum ampoule. Single crystals were grown by slowly cooling the sample within a muffle furnace. The SrMg2Ga2 structure was refined from single crystal X-ray diffractometer data: I4/mmm, a = 450.52(7), c = 1169.39(18) pm, wR2 = 0.0349, 164 F2 values, 11 variables. The magnesium and gallium atoms build up a three-dimensional [Mg2Ga2] network which is composed of layers of edge-sharing MgGa4 tetrahedra with 280 pm Mg–Ga. Adjacent layers are condensed by Ga–Ga bonding (253 pm). The strontium atoms fill large Ga8Mg8 cages. Electronic structure calculations within Density Functional Theory (DFT) show charge transfers from Sr and Mg to Ga with ionocovalent behavior. The electronic density of states is dominated by Ga states and reveals metallic behavior. The chemical bonding is strong with dominant Mg–Ga and Ga–Ga mixing.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83168887","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}
Abstract Two metal coordination polymers [Ni(oba)(Py2TTz)1.5(H2O)]·2H2O·DMF (1) and [Co(oba)(Py2TTz)(H2O)4]·2H2O (2) have been synthesized under solvothermal conditions [H2oba = 4,4′-oxybis(benzoic acid) and Py2TTz = 2,5-di(pyridine-4-yl)thiazolo[5,4-d]thiazole]. Crystals of compound 1 belong to the orthorhombic system, space group Ibam, with a = 38.928(8), b = 7.7113(14), c = 28.508(6) Å, V = 8558(3) Å3, Z = 8. Compound 2 crystallizes in the monoclinic crystal system, space group C2/c, with a = 33.816(3), b = 6.2697(6), c = 13.5821(13) Å, β = 96.393(3)°, V = 2861.7(5) Å3, Z = 4. The oba2− dianions link two Ni atoms through unidentate carboxylate moieties in a μ1 − η1:η0 coordination mode. Compound 1 features a three-dimensional (3D) framework structure with Py2TTz and oba2− ligands. In compound 2, the central cobalt ion is in an octahedral geometry, which is defined by four oxygen atoms from four different coordinated water molecules and two nitrogen atoms from two different Py2TTz ligands. It is noteworthy that the dicarboxylate ligands oba2− with four oxygen atoms do not directly coordinate with the cobalt ion, and only act as a counter-anion. The luminescence properties of 1 and 2 were also investigated.
摘要在溶剂热条件下合成了两种金属配位聚合物[Ni(oba)(Py2TTz)1.5(H2O)]·2H2O·DMF(1)]和[Co(oba)(Py2TTz)(H2O)4]·2H2O (2)] [H2oba = 4,4 ' -氧双(苯甲酸)和Py2TTz = 2,5-二(吡啶-4-基)噻唑[5,4-d]噻唑]。化合物1晶体属于正交系，空间群Ibam, a = 38.928(8)， b = 7.7113(14)， c = 28.508(6) Å， V = 8558(3) Å3, Z = 8。化合物2在C2/c空间群单斜晶系中结晶，a = 33.816(3)， b = 6.2697(6)， c = 13.5821(13) Å， β = 96.393(3)°，V = 2861.7(5) Å3, Z = 4。在μ1−η1:η0配位模式下，ob2−离子通过不相同的羧酸基团连接两个Ni原子。化合物1具有Py2TTz和oba2−配体的三维框架结构。在化合物2中，中心钴离子呈八面体结构，由四个不同配位水分子的四个氧原子和两个不同Py2TTz配体的两个氮原子组成。值得注意的是，具有四个氧原子的二羧酸配体oba2−不直接与钴离子配位，而仅作为反阴离子。研究了1和2的发光特性。
{"title":"Cobalt(II) and nickel(II) complexes based on 2,5-di(pyridine-4-yl)thiazolo[5,4-d]thiazole and dicarboxylate ligands: synthesis, structures and properties","authors":"Jing Ai, Lei Yang, Zhongcheng Tian","doi":"10.1515/znb-2022-0103","DOIUrl":"https://doi.org/10.1515/znb-2022-0103","url":null,"abstract":"Abstract Two metal coordination polymers [Ni(oba)(Py2TTz)1.5(H2O)]·2H2O·DMF (1) and [Co(oba)(Py2TTz)(H2O)4]·2H2O (2) have been synthesized under solvothermal conditions [H2oba = 4,4′-oxybis(benzoic acid) and Py2TTz = 2,5-di(pyridine-4-yl)thiazolo[5,4-d]thiazole]. Crystals of compound 1 belong to the orthorhombic system, space group Ibam, with a = 38.928(8), b = 7.7113(14), c = 28.508(6) Å, V = 8558(3) Å3, Z = 8. Compound 2 crystallizes in the monoclinic crystal system, space group C2/c, with a = 33.816(3), b = 6.2697(6), c = 13.5821(13) Å, β = 96.393(3)°, V = 2861.7(5) Å3, Z = 4. The oba2− dianions link two Ni atoms through unidentate carboxylate moieties in a μ1 − η1:η0 coordination mode. Compound 1 features a three-dimensional (3D) framework structure with Py2TTz and oba2− ligands. In compound 2, the central cobalt ion is in an octahedral geometry, which is defined by four oxygen atoms from four different coordinated water molecules and two nitrogen atoms from two different Py2TTz ligands. It is noteworthy that the dicarboxylate ligands oba2− with four oxygen atoms do not directly coordinate with the cobalt ion, and only act as a counter-anion. The luminescence properties of 1 and 2 were also investigated.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84248433","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}
Tobias A. Teichtmeister, Michael M. Hladik, G. Heymann, H. Huppertz
Abstract Using high-pressure/high-temperature synthesis methods, it was possible to increase the number of known borates with a crystal structure derived from gadolinite. Syntheses of Tb2Co(B2O5)2 (8 GPa, 1000 °C) and Tb2Cu(B2O5)2 (11 GPa, 650 °C) were carried out in a Walker-type multianvil device. The crystal structures were determined by single-crystal X-ray diffraction methods and Rietveld refinements of the powder patterns. The new compounds were further characterized by their infrared spectra. The lanthanoid cobalt and copper borates Tb2Co(B2O5)2 and Tb2Cu(B2O5)2 crystallize in the monoclinic space group P21/c (no. 14) with the unit cell parameters a = 4.5630(1), b = 7.2991(2), c = 9.4161(2) Å, and β = 91.14(1)° for the cobalt and a = 4.5757(1), b = 7.3078(2), c = 9.3771(3) Å, β = 90.73(1)° for the copper compound.
摘要:采用高压/高温合成方法，可以增加已知硼酸盐的数量，这些硼酸盐的晶体结构来源于硅榴石。在walker型多砧装置中合成了Tb2Co(B2O5)2(8 GPa, 1000 °C)和Tb2Cu(B2O5)2(11 GPa, 650 °C)。晶体结构采用单晶x射线衍射法和粉末图样的Rietveld细化法测定。新化合物的红外光谱进一步表征。镧系钴和硼酸铜Tb2Co(B2O5)2和Tb2Cu(B2O5)2在单斜空间群P21/c中结晶。铜化合物的单元胞参数为a = 4.5630(1)， b = 7.2991(2)， c = 9.4161(2) Å， β = 91.14(1)°，铜化合物的单元胞参数为a = 4.5757(1)， b = 7.3078(2)， c = 9.3771(3) Å， β = 90.73(1)°。
{"title":"Tb2Co(B2O5)2 and Tb2Cu(B2O5)2 – two new borates with gadolinite-type structures","authors":"Tobias A. Teichtmeister, Michael M. Hladik, G. Heymann, H. Huppertz","doi":"10.1515/znb-2023-0025","DOIUrl":"https://doi.org/10.1515/znb-2023-0025","url":null,"abstract":"Abstract Using high-pressure/high-temperature synthesis methods, it was possible to increase the number of known borates with a crystal structure derived from gadolinite. Syntheses of Tb2Co(B2O5)2 (8 GPa, 1000 °C) and Tb2Cu(B2O5)2 (11 GPa, 650 °C) were carried out in a Walker-type multianvil device. The crystal structures were determined by single-crystal X-ray diffraction methods and Rietveld refinements of the powder patterns. The new compounds were further characterized by their infrared spectra. The lanthanoid cobalt and copper borates Tb2Co(B2O5)2 and Tb2Cu(B2O5)2 crystallize in the monoclinic space group P21/c (no. 14) with the unit cell parameters a = 4.5630(1), b = 7.2991(2), c = 9.4161(2) Å, and β = 91.14(1)° for the cobalt and a = 4.5757(1), b = 7.3078(2), c = 9.3771(3) Å, β = 90.73(1)° for the copper compound.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84570421","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}
R. S. Jihad, N. A. Abdul-Rida, A. M. J. Al-Shamari, N. Al-Masoudi, B. Saeed
Abstract A new series of derivatives (compounds 8–20) of the breast antihormonal drug letrozole tagged with additional aryl groups were synthesized starting from the letrozole analog 7 via Suzuki cross-coupling reaction. Treatment of the ketone 9 with various aldehydes in base afforded the chalcone analogs 21–27. The structural assignments were done by IR, 1H, 13C and 2D NMR spectra. Compounds 13, 21–23, 25 and 26 have been selected for their anticancer activity against MCF-7 and WRL-68 cell lines. Compounds 13 and 22 were found to be the most potent anticancer agents with IC50 values of 34.75 and 58.79 (μg mL−1) (SI = 3.3 and 2.6, respectively). Molecular docking study of compounds 13 and 22 revealed hydrogen bond with the amino acids Arg115, Met374 and Met364 residues of the receptor 3EQM, respectively. Therefore, compounds 13 and 22 can be considered as promising anticancer agents due to their potent cytotoxic activity.
{"title":"Design, synthesis, and in-silico study of new letrozole derivatives as prospective anticancer and antioxidant agents","authors":"R. S. Jihad, N. A. Abdul-Rida, A. M. J. Al-Shamari, N. Al-Masoudi, B. Saeed","doi":"10.1515/znb-2022-0151","DOIUrl":"https://doi.org/10.1515/znb-2022-0151","url":null,"abstract":"Abstract A new series of derivatives (compounds 8–20) of the breast antihormonal drug letrozole tagged with additional aryl groups were synthesized starting from the letrozole analog 7 via Suzuki cross-coupling reaction. Treatment of the ketone 9 with various aldehydes in base afforded the chalcone analogs 21–27. The structural assignments were done by IR, 1H, 13C and 2D NMR spectra. Compounds 13, 21–23, 25 and 26 have been selected for their anticancer activity against MCF-7 and WRL-68 cell lines. Compounds 13 and 22 were found to be the most potent anticancer agents with IC50 values of 34.75 and 58.79 (μg mL−1) (SI = 3.3 and 2.6, respectively). Molecular docking study of compounds 13 and 22 revealed hydrogen bond with the amino acids Arg115, Met374 and Met364 residues of the receptor 3EQM, respectively. Therefore, compounds 13 and 22 can be considered as promising anticancer agents due to their potent cytotoxic activity.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86630290","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}
Abstract The autoreduction of ammonium pertechnetate in solutions of trifluoromethanesulfonic acid (triflic acid, TfOH) and trifluoromethanesulfonic anhydride (triflic anhydride, TfOTf) results, in the presence of sodium ions, in the formation of the complex Na2[(TcVO)(OTf)5] · 2(TfOH). Its structure has been determined by single-crystal X-ray diffraction.
{"title":"Crystal structure of the oxidotechnetate(V) complex Na2[(TcVO)(OTf)5] · 2(TfOH) with TfOH = trifluoromethanesulfonic acid","authors":"Markus Zegke, Aida Raauf, J. Neudörfl, E. Strub","doi":"10.1515/znb-2022-0143","DOIUrl":"https://doi.org/10.1515/znb-2022-0143","url":null,"abstract":"Abstract The autoreduction of ammonium pertechnetate in solutions of trifluoromethanesulfonic acid (triflic acid, TfOH) and trifluoromethanesulfonic anhydride (triflic anhydride, TfOTf) results, in the presence of sodium ions, in the formation of the complex Na2[(TcVO)(OTf)5] · 2(TfOH). Its structure has been determined by single-crystal X-ray diffraction.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86111180","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}
Abstract The dimetallacyclic complex H2C(Me2SiC≡CAuPMe2)2CH2 has been synthesized, in which the two gold centers are bridged by the diphosphine dmpme (= bis(dimethylphosphino)methane) and a diethynyl ligand providing “full support” for the possible transannular Au–Au contact (3). This compound and its “semi-” and “unsupported” analogues (2, 1) have been characterized by NMR spectroscopy and elemental analysis. The monomeric nature of complex 3 in solution has been established using diffusion coefficients measured by DOSY-NMR spectroscopy and comparing the data with those of complexes 1 and 2 as references.
{"title":"Constitution of the fully supported gold(I)alkynyl (dmpme)·bis[gold(I)ethynyldimethylsilyl]methane in solution","authors":"Peter Heinrichs, A. Mix, N. Mitzel","doi":"10.1515/znb-2023-0022","DOIUrl":"https://doi.org/10.1515/znb-2023-0022","url":null,"abstract":"Abstract The dimetallacyclic complex H2C(Me2SiC≡CAuPMe2)2CH2 has been synthesized, in which the two gold centers are bridged by the diphosphine dmpme (= bis(dimethylphosphino)methane) and a diethynyl ligand providing “full support” for the possible transannular Au–Au contact (3). This compound and its “semi-” and “unsupported” analogues (2, 1) have been characterized by NMR spectroscopy and elemental analysis. The monomeric nature of complex 3 in solution has been established using diffusion coefficients measured by DOSY-NMR spectroscopy and comparing the data with those of complexes 1 and 2 as references.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85236066","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}
Pub Date : 2023-05-01DOI: 10.1515/znb-2023-frontmatter5
{"title":"Frontmatter","authors":"","doi":"10.1515/znb-2023-frontmatter5","DOIUrl":"https://doi.org/10.1515/znb-2023-frontmatter5","url":null,"abstract":"","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136048784","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}
Joshua Wiethölter, Aylin Koldemir, M. Reimann, T. Block, Jutta Kösters, O. Janka, Rainer Pöttgen
Abstract The Ca2Pd2Ge-type stannides Sr2Pd2Sn and Eu2Pd2Sn were synthesized by reaction of the elements in sealed tantalum ampoules in a high-frequency furnace and characterized by powder X-ray diffraction. The structure of Sr2Pd2Sn (Fdd2, a = 1063.95(5), b = 1623.22(9), c = 594.63(14) pm, wR2 = 0.0472, 972 F2 values and 26 variables) was refined from single-crystal X-ray diffractometer data. The striking structural motif features equidistant chains formed by the palladium atoms (304.7 pm Pd–Pd), which are interlinked by the tin atoms (266.9 and 268.7 pm Pd–Sn). Together, the palladium and tin atoms form a three-dimensional [Pd2Sn]δ– polyanionic network in which the strontium atoms reside in larger cavities. The divalent character of europium in Eu2Pd2Sn was manifested by 151Eu Mössbauer spectroscopy. The isomer shift is δ = −9.48(1) mm s−1 at room temperature. The results of 119Sn Mössbauer-spectroscopic experiments have confirmed the tin site determined by the single-crystal study, the isomer shifts being δ = 1.71(1) mm s−1 for Eu2Pd2Sn and δ = 1.73(1) mm s−1 for Sr2Pd2Sn. Sr2Pd2Sn is a Pauli paramagnet with a susceptibility of 2.2(1) × 10−5 emu mol−1 at room temperature. Eu2Pd2Sn shows Curie-Weiss paramagnetism with an experimental magnetic moment of 7.85(1) µB per Eu atom, confirming divalent europium. The europium magnetic moments order antiferromagnetically at TN = 14 K.
摘要:采用高频炉封闭钽安瓿反应合成了ca2pd2ge型锡化物Sr2Pd2Sn和Eu2Pd2Sn，并用粉末x射线衍射对其进行了表征。利用单晶x射线衍射仪数据对Sr2Pd2Sn (Fdd2, a = 1063.95(5)， b = 1623.22(9)， c = 594.63(14) pm, wR2 = 0.0472, 972 F2值和26个变量)的结构进行了精确化。钯原子(304.7 pm Pd-Pd)与锡原子(266.9 pm Pd-Sn和268.7 pm Pd-Sn)形成等距链。钯和锡原子一起形成一个三维的[Pd2Sn]δ -聚阴离子网络，其中锶原子驻留在更大的空腔中。铕在Eu2Pd2Sn中的二价性质通过151Eu Mössbauer光谱得到了体现。在室温下，同分异构体位移δ =−9.48(1)mm s−1。119Sn Mössbauer-spectroscopic实验结果证实了单晶研究确定的锡位，Eu2Pd2Sn和Sr2Pd2Sn的异构体位移分别为δ = 1.71(1) mm s−1和δ = 1.73(1) mm s−1。Sr2Pd2Sn为泡利顺磁体，室温磁化率为2.2(1)× 10−5 emu mol−1。Eu2Pd2Sn具有居里-魏斯顺磁性，每个Eu原子的实验磁矩为7.85(1)µB，证实为二价铕。在TN = 14k时，铕的磁矩呈反铁磁序。
{"title":"Mössbauer-spectroscopic characterization of the stannides Sr2Pd2Sn and Eu2Pd2Sn","authors":"Joshua Wiethölter, Aylin Koldemir, M. Reimann, T. Block, Jutta Kösters, O. Janka, Rainer Pöttgen","doi":"10.1515/znb-2023-0015","DOIUrl":"https://doi.org/10.1515/znb-2023-0015","url":null,"abstract":"Abstract The Ca2Pd2Ge-type stannides Sr2Pd2Sn and Eu2Pd2Sn were synthesized by reaction of the elements in sealed tantalum ampoules in a high-frequency furnace and characterized by powder X-ray diffraction. The structure of Sr2Pd2Sn (Fdd2, a = 1063.95(5), b = 1623.22(9), c = 594.63(14) pm, wR2 = 0.0472, 972 F2 values and 26 variables) was refined from single-crystal X-ray diffractometer data. The striking structural motif features equidistant chains formed by the palladium atoms (304.7 pm Pd–Pd), which are interlinked by the tin atoms (266.9 and 268.7 pm Pd–Sn). Together, the palladium and tin atoms form a three-dimensional [Pd2Sn]δ– polyanionic network in which the strontium atoms reside in larger cavities. The divalent character of europium in Eu2Pd2Sn was manifested by 151Eu Mössbauer spectroscopy. The isomer shift is δ = −9.48(1) mm s−1 at room temperature. The results of 119Sn Mössbauer-spectroscopic experiments have confirmed the tin site determined by the single-crystal study, the isomer shifts being δ = 1.71(1) mm s−1 for Eu2Pd2Sn and δ = 1.73(1) mm s−1 for Sr2Pd2Sn. Sr2Pd2Sn is a Pauli paramagnet with a susceptibility of 2.2(1) × 10−5 emu mol−1 at room temperature. Eu2Pd2Sn shows Curie-Weiss paramagnetism with an experimental magnetic moment of 7.85(1) µB per Eu atom, confirming divalent europium. The europium magnetic moments order antiferromagnetically at TN = 14 K.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78943404","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}
Abstract The intriguing experimental results regarding the synthesis and structure types adopted by binary InPd3 have been fundamentally addressed using first-principles density functional theory calculations. Longer annealing time at higher temperature leads to stronger and more optimized heteroatomic In–Pd contacts that result in the extended ordering between them and leading to the ZrAl3 structure type. This is followed by another ordered derivative of the TiAl3-type and the metastable disordered AuCu-type when the annealing time and temperature were reduced. The thermodynamic stability order of these three polymorphs of InPd3, i.e. ZrAl3-type > TiAl3-type > AuCu-type is understood from the correlation between formation enthalpies, Madelung energies, and electronic structure and chemical bonding analysis.
{"title":"Understanding formation of the InPd3 polymorphs: a DFT study","authors":"Nilanjan Roy","doi":"10.1515/znb-2023-0005","DOIUrl":"https://doi.org/10.1515/znb-2023-0005","url":null,"abstract":"Abstract The intriguing experimental results regarding the synthesis and structure types adopted by binary InPd3 have been fundamentally addressed using first-principles density functional theory calculations. Longer annealing time at higher temperature leads to stronger and more optimized heteroatomic In–Pd contacts that result in the extended ordering between them and leading to the ZrAl3 structure type. This is followed by another ordered derivative of the TiAl3-type and the metastable disordered AuCu-type when the annealing time and temperature were reduced. The thermodynamic stability order of these three polymorphs of InPd3, i.e. ZrAl3-type > TiAl3-type > AuCu-type is understood from the correlation between formation enthalpies, Madelung energies, and electronic structure and chemical bonding analysis.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74813933","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}
S. Seidel, Thomas Harmening, Jutta Kösters, Aylin Koldemir, Wilma Pröbsting, Simon Engelbert, Rainer Pöttgen
Abstract The silicide Eu2Ru3Si5 was synthesized from the elements in a sealed tantalum tube in a high-frequency furnace, while the gallide Eu2Ir3Ga5 was obtained by arc-melting. Both structures were refined from single-crystal X-ray diffractometer data: P4/mnc, a = 1072.69(8), c = 569.55(5) pm, wR = 0.0453, 617 F2 values, 31 variables for Eu2Ru3Si5 and a = 1122.18(7), c = 583.17(4) pm, wR = 0.0546, 729 F2 values, 31 variables for Eu2Ir3Ga4.95(1). The gallide shows small defects on one 8h site. The transition metal atoms in Eu2Ru3Si5 and Eu2Ir3Ga5 have octahedral p element coordination. These Ru@Si6 respectively Ir@Ga6 polyhedra are condensed to three-dimensional [Ru3Si5]6− respectively [Ir3Ga5]4− polyanionic networks. The ground states of Eu(III) in Eu2Ru3Si5 and Eu(II) in Eu2Ir3Ga5 were determined by 151Eu Mössbauer spectroscopy.
摘要:在高频炉中，用密封钽管内的元素合成硅化物Eu2Ru3Si5，用电弧熔炼法制备镓化物Eu2Ir3Ga5。根据单晶x射线衍射仪数据对这两种结构进行了细化:P4/mnc, a = 1072.69(8)， c = 569.55(5) pm, wR = 0.0453, 617 F2值，Eu2Ru3Si5的31个变量;a = 1122.18(7)， c = 583.17(4) pm, wR = 0.0546, 729 F2值，Eu2Ir3Ga4.95(1)的31个变量。镓在一个8h位点上显示出小缺陷。Eu2Ru3Si5和Eu2Ir3Ga5的过渡金属原子具有八面体p元素配位。这些Ru@Si6分别Ir@Ga6多面体缩合成三维的[Ru3Si5]6−[Ir3Ga5]4−聚阴离子网络。用151Eu Mössbauer光谱法测定了Eu2Ru3Si5中的Eu(III)基态和Eu2Ir3Ga5中的Eu(II)基态。
{"title":"Eu2Ru3Si5 and Eu2Ir3Ga5 – first europium compounds with U2Mn3Si5-type structure but different europium valence","authors":"S. Seidel, Thomas Harmening, Jutta Kösters, Aylin Koldemir, Wilma Pröbsting, Simon Engelbert, Rainer Pöttgen","doi":"10.1515/znb-2023-0009","DOIUrl":"https://doi.org/10.1515/znb-2023-0009","url":null,"abstract":"Abstract The silicide Eu2Ru3Si5 was synthesized from the elements in a sealed tantalum tube in a high-frequency furnace, while the gallide Eu2Ir3Ga5 was obtained by arc-melting. Both structures were refined from single-crystal X-ray diffractometer data: P4/mnc, a = 1072.69(8), c = 569.55(5) pm, wR = 0.0453, 617 F2 values, 31 variables for Eu2Ru3Si5 and a = 1122.18(7), c = 583.17(4) pm, wR = 0.0546, 729 F2 values, 31 variables for Eu2Ir3Ga4.95(1). The gallide shows small defects on one 8h site. The transition metal atoms in Eu2Ru3Si5 and Eu2Ir3Ga5 have octahedral p element coordination. These Ru@Si6 respectively Ir@Ga6 polyhedra are condensed to three-dimensional [Ru3Si5]6− respectively [Ir3Ga5]4− polyanionic networks. The ground states of Eu(III) in Eu2Ru3Si5 and Eu(II) in Eu2Ir3Ga5 were determined by 151Eu Mössbauer spectroscopy.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84432622","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}
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