Zeitschrift Fur Kristallographie-Crystalline Materials最新文献_第6页

Magnesium-rich intermetallic compounds RE3Ag4Mg12 (RE = Y, La–Nd, Sm–Dy, Yb) and AE3Ag4Mg12 (AE = Ca, Sr) 富镁金属间化合物RE3Ag4Mg12 (RE = Y, La-Nd, Sm-Dy, Yb)和AE3Ag4Mg12 (AE = Ca, Sr)

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-09-16 DOI: 10.1515/zkri-2022-0048

M. Reimann, Steffen Klenner, Josef Maximilian Gerdes, M. Hansen, R. Pöttgen

{"title":"Magnesium-rich intermetallic compounds RE3Ag4Mg12 (RE = Y, La–Nd, Sm–Dy, Yb) and AE3Ag4Mg12 (AE = Ca, Sr)","authors":"M. Reimann, Steffen Klenner, Josef Maximilian Gerdes, M. Hansen, R. Pöttgen","doi":"10.1515/zkri-2022-0048","DOIUrl":"https://doi.org/10.1515/zkri-2022-0048","url":null,"abstract":"Abstract The magnesium-rich intermetallic compounds RE3Ag4Mg12 (RE = Y, La–Nd, Sm–Dy, Yb) and AE3Ag4Mg12 (AE = Ca, Sr) were synthesized from the elements in sealed tantalum ampoules through heat treatment in an induction furnace. X-ray powder diffraction studies confirm the hexagonal Gd3Ru4Al12 type structure, space group P63/mmc. Three structures were refined from single crystal X-ray diffractometer data: a = 973.47(5), c = 1037.19(5) pm, wR2 = 0.0296, 660 F2 values, 30 variables for Gd3Ag3.82(1)Mg12.18(1), a = 985.27(9), c = 1047.34(9) pm, wR2 = 0.0367, 716 F2 values, 29 variables for Yb3Ag3.73(1)Mg12.27(1) and a = 992.41(8), c = 1050.41(8) pm, wR2 = 0.0373, 347 F2 values, 28 variables for Ca3Ag3.63(1)Mg12.37(1). Refinements of the occupancy parameters revealed substantial Ag/Mg mixing within the silver-magnesium substructure, a consequence of the Ag@Mg8 coordination. The alkaline earth and rare earth atoms build Kagome networks. Temperature dependent magnetic susceptibility measurements indicate diamagnetism/Pauli paramagnetism for the compounds with Ca, Sr, Y and YbII, while the others with the trivalent rare earth elements are Curie-Weiss paramagnets. Most compounds order antiferromagnetically at T N = 4.4(1) K (RE = Pr), 34.6(1) K (RE = Gd) and 23.5(1) K (RE = Tb) while Eu3Ag4Mg12 is a ferromagnet (T C = 19.1(1) K). 151Eu Mössbauer spectra confirm divalent europium (δ = −9.88(1) mm s−1). Full magnetic hyperfine field splitting (18.4(1) T) is observed at 6 K. Yb3Ag4Mg12 shows a single resonance in its 171Yb solid state NMR spectrum at 6991 ppm at 300 K indicating a strong, positive Knight shift.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"417 - 427"},"PeriodicalIF":1.2,"publicationDate":"2022-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42598533","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Revisiting the structure of (±)-[Co(en)3]I3·H2O – X-ray crystallographic and second-Harmonic results 对（±）-[Co（en）3]I3·H2O结构的修正——X射线晶体学和二次谐波结果

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-09-05 DOI: 10.1515/zkri-2022-0044

Khurshid Sohail, R. Lalancette, I. Bernal, Xiao-Ling Guo, Liuyan Zhao

{"title":"Revisiting the structure of (±)-[Co(en)3]I3·H2O – X-ray crystallographic and second-Harmonic results","authors":"Khurshid Sohail, R. Lalancette, I. Bernal, Xiao-Ling Guo, Liuyan Zhao","doi":"10.1515/zkri-2022-0044","DOIUrl":"https://doi.org/10.1515/zkri-2022-0044","url":null,"abstract":"Abstract As described in the Introduction, we became interested in the existing literature for the crystallization behavior of (±)-[Co(en)3]I3·H2O and the absolute configuration of its enantiomers because of our project on the historical sequence of chemical studies leading Werner to formulate his Theory of Coordination Chemistry. In so doing, we discovered a number of interesting facts, including the possibility that the published “Pbca” structure of the (±)-[Co(en)3]I3·H2O was incorrect, and that it really crystallizes as a kryptoracemate in space group P212121. Other equally interesting facts concerning the crystallization behavior of [Co(en)3]I3·H2O are detailed below, together with an explanation why Platon incorrectly selects, in this case, the space group Pbca instead of the correct choice, P212121. As for the Flack parameter, (±)-[Co(en)3]I3·H2O provides an example long sought by Flack himself – a challenging case, differing from the norm. For that purpose, data sets (for the pure enantiomer and for the racemate) were collected at 100 K with R-factors of 4.24 and 2.82%, respectively, which are ideal for such a test. The fact that Pbca is unacceptable in this case is documented by the results of Second-Harmonic Generation experiments. CCDC nos: 1562401 for compound (I) and 1562403 for compound (II).","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"393 - 402"},"PeriodicalIF":1.2,"publicationDate":"2022-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46780182","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Multiple strongly coupled antiferromagnetic spin S = 1/2 dimers in liroconite Cu2Al(As,P)O4(OH)4·4H2O lioconite Cu2Al(As,P)O4(OH)4·4H2O中多个强耦合反铁磁自旋S = 1/2二聚体

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-09-02 DOI: 10.1515/zkri-2022-0040

R. Kremer, S. Bette, E. Brücher, J. Nuss, A. Schulz, M. Whangbo, H. Koo

{"title":"Multiple strongly coupled antiferromagnetic spin S = 1/2 dimers in liroconite Cu2Al(As,P)O4(OH)4·4H2O","authors":"R. Kremer, S. Bette, E. Brücher, J. Nuss, A. Schulz, M. Whangbo, H. Koo","doi":"10.1515/zkri-2022-0040","DOIUrl":"https://doi.org/10.1515/zkri-2022-0040","url":null,"abstract":"Abstract We report on the magneto-structural properties of the rare copper aluminum hydroxo-arsenate mineral liroconite with chemical composition Cu2AlAs1−x P x O4(OH)4·4H2O (x ≈ 0.2). In order to characterize the natural mineral sample chemical analyses, X-ray single crystal and powder diffraction, heat capacity and crystal water desorption, anisotropic thermal expansion and Raman scattering and magnetic susceptibility investigations have been carried out. The magnetic properties are well described by two discrete oxygen bridged Cu2+ spin S = 1/2 dimers with antiferromagnetic spin exchange ranging between −320 K and −136 K, depending on to which group-15 five-valent cation, As5+ or P5+, the dimer bridging oxygen atoms coordinate to. Accordingly the temperature dependence of the magnetic susceptibilities can be well fitted to a sum of two Bleaney–Bowers type spin S = 1/2 dimer susceptibilities suggesting that the dimers show negligible mixed coordination to (AsO4)3−/(PO4)3− tetrahedra. DFT + U calculation confirm the ratio of the spin exchange parameters of the (AsO4)3− or (PO4)3− coordinated Cu2+ – Cu2+ dimers. Inter dimer spin exchange is about two orders of magnitude smaller than intra dimer exchange.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"403 - 415"},"PeriodicalIF":1.2,"publicationDate":"2022-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42199457","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The relationship between ionic conductivity and structural characteristics of melt-grown KR3F10 (R = Tb, Dy, Ho, Y) single crystals 熔融生长KR3F10（R=Tb，Dy，Ho，Y）单晶的离子电导率与结构特征的关系

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-08-26 DOI: 10.1515/zkri-2022-0032

D. Karimov, I. I. Buchinskaya, N. Sorokin

引用次数: 2

Crystal structure and specific heat of calcium lanthanide oxyborates Ca4LnO(BO3)3 氧化硼酸镧系钙Ca4LnO(BO3)3的晶体结构和比热

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-08-22 DOI: 10.1515/zkri-2022-0029

Nicola D. Kelly, S. Savvin, S. Dutton

{"title":"Crystal structure and specific heat of calcium lanthanide oxyborates Ca4LnO(BO3)3","authors":"Nicola D. Kelly, S. Savvin, S. Dutton","doi":"10.1515/zkri-2022-0029","DOIUrl":"https://doi.org/10.1515/zkri-2022-0029","url":null,"abstract":"Abstract Calcium lanthanide oxyborates Ca4LnO(BO3)3 are of interest for their optical and electromechanical properties. Their crystal structure has been well characterised using powder and single-crystal X-ray diffraction but there remains some disagreement regarding cation ordering in these compounds. In this study, combined X-ray and neutron powder diffraction was employed to study the cation distribution and obtain accurate boron and oxygen atomic coordinates for six Ca4LnO(BO3)3 compounds (Ln = Pr, Nd, Tb, Ho, Er, Yb) at room temperature and one (Ln = Tb) at 50 and 1.5 K. All compounds adopt the previously reported monoclinic structure with space group Cm. The Ln3+ ions are disordered over two of the three metal sites, with the extent of disorder increasing across the lanthanide series with decreasing ionic radius. Low-temperature neutron data for Ca4TbO(BO3)3 showed a decrease in paramagnetic scattering on cooling but no obvious magnetic Bragg or diffuse scattering at the lowest temperature of 1.5 K. We report specific heat data at cryogenic temperatures for eight Ca4LnO(BO3)3 compounds and relate the magnetic properties of these compounds to their structural behaviour.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"255 22","pages":"317 - 327"},"PeriodicalIF":1.2,"publicationDate":"2022-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41272421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

The cluster structure of crystalline phases according to TGA/DTA and XPS data in isodimorphic substitution series [Cu x Ni(1−x){N(CH2PO3)3}]Na4·nH2O (x = 0 … 1) 根据TGA/DTA和XPS数据分析[Cu x Ni(1−x){N(CH2PO3)3}]Na4·nH2O (x = 0…1)等二晶取代系晶相的团簇结构

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-08-19 DOI: 10.1515/zkri-2022-0034

F. Chausov, N. Suksin, A. V. Kholzakov, Natalya V. Lomova, I. Kazantseva, D. Rybin

{"title":"The cluster structure of crystalline phases according to TGA/DTA and XPS data in isodimorphic substitution series [Cu x Ni(1−x){N(CH2PO3)3}]Na4·nH2O (x = 0 … 1)","authors":"F. Chausov, N. Suksin, A. V. Kholzakov, Natalya V. Lomova, I. Kazantseva, D. Rybin","doi":"10.1515/zkri-2022-0034","DOIUrl":"https://doi.org/10.1515/zkri-2022-0034","url":null,"abstract":"Abstract The cluster structure, thermochemical behavior, and some mechanisms of thermal decomposition of the crystalline products in the isodimorphic substitution series Cu x Ni(1−x)NTP (x = 0 … 1) have been studied by simultaneous the thermal gravimetric analysis and differential thermal analysis (TGA/DTA) and X-ray photoelectron spectroscopy (XPS). The complexes NiNTP and Cu1/8Ni7/8NTP with a monoclinic crystal structure are the most thermo-stable and characterized by one-step decomposition at 400–440 °C with the formation of metal phosphides and phosphates. The complexes Cu3/8Ni5/8NTP–Cu3/4Ni1/4NTP with the triclinic crystal lattice and the trigonal-bipyramidal coordination of metal atoms decompose in two steps. Firstly, the formation of a heteroligand complex with imino-bis-methylenephosphonic and methylphosphonic acids takes place at 245 °C. Secondly, the complex decomposes at 270–380 °C. The monometallic complex CuNTP decomposes almost completely at 280–300 °C.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"377 - 383"},"PeriodicalIF":1.2,"publicationDate":"2022-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42323032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Na2Cu+[Cu2+3O](AsO4)2Cl and Cu3[Cu3O]2(PO4)4Cl2: two new structure types based upon chains of oxocentered tetrahedra Na2Cu+[Cu2+ 30o](AsO4)2Cl和Cu3[cu30o]2(PO4)4Cl2:基于氧中心四面体链的两种新结构类型

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-08-12 DOI: 10.1515/zkri-2022-0046

I. V. Kornyakov, S. Krivovichev

引用次数: 1

A bibliographic survey of the supramolecular architectures sustained by delocalised C–I⋯π(arene) interactions in metal-organic crystals 金属有机晶体中由离域C-I⋯π(芳烃)相互作用维持的超分子结构的书目调查

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-08-02 DOI: 10.1515/zkri-2022-0038

E. Tiekink

{"title":"A bibliographic survey of the supramolecular architectures sustained by delocalised C–I⋯π(arene) interactions in metal-organic crystals","authors":"E. Tiekink","doi":"10.1515/zkri-2022-0038","DOIUrl":"https://doi.org/10.1515/zkri-2022-0038","url":null,"abstract":"Abstract A survey of the crystallographic literature of metal-organic crystal structures for the presence of C–I···π(arene) interactions where the iodide atom occupies a position close to plumb to the ring centroid, corresponding to a delocalised interaction, and is within the assumed sum of the van der Waals radii, i.e. 3.88 Å, has been undertaken. The majority of the 26 identified examples feature supramolecular chains of varying topology whereby C–I···π(arene) contacts are readily identified and apparently operating independently of other obvious supramolecular synthons. The next most prevalent supramolecular aggregate was zero-dimensional, containing up to a maximum of three molecules. While there were three examples of two-dimensional arrays among a series of isostructural crystal structures, no examples of three-dimensional structures largely sustained by C–I···π(arene) interactions were noted. This distribution of supramolecular aggregation patterns matched that noted for all-organic systems. In terms of the overall adoption rate, delocalised C–I···π(arene) interactions were found in 3% of crystals of metal-organic species where they could form, a percentage lower than 4% noted for all-organic crystals.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"367 - 376"},"PeriodicalIF":1.2,"publicationDate":"2022-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47803358","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Unbalanced racemates: solid state solutions containing enantiomeric pairs crystallizing in Sohncke space groups with (L:D) ratios other than (1:1) – illustrated with crystals of a Co(III) coordination compound 不平衡外消旋物:在Sohncke空间群中以(L:D)比非(1:1)结晶的含有对映体对的固态溶液——以Co(III)配位化合物的晶体为例

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-07-20 DOI: 10.1515/zkri-2022-0023

I. Bernal, R. Lalancette

引用次数: 0

Order-disorder (OD) structures of Rb2Zn(TeO3)(CO3)·H2O and Na2Zn2Te4O11 Rb2Zn(TeO3)(CO3)·H2O和Na2Zn2Te4O11的有序无序(OD)结构

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-07-13 DOI: 10.1515/zkri-2022-0030

F. Eder, B. Stöger, M. Weil

{"title":"Order-disorder (OD) structures of Rb2Zn(TeO3)(CO3)·H2O and Na2Zn2Te4O11","authors":"F. Eder, B. Stöger, M. Weil","doi":"10.1515/zkri-2022-0030","DOIUrl":"https://doi.org/10.1515/zkri-2022-0030","url":null,"abstract":"Abstract Single crystals of the two alkali metal zinc oxidotellurates(IV), Rb2Zn(TeO3)(CO3)·H2O and Na2Zn2Te4O11, were obtained by reactions of mixtures of ZnO, TeO2, Rb2CO3 (molar ratios 2:3:6) and ZnO, TeO2, Na2CO3 (molar ratios 2:3:10), respectively, with small amounts of water as a mineralizer. Both compounds crystallize as order-disorder (OD) structures of layers and feature a high stacking fault probability. The crystal structure of Rb2Zn(TeO3)(CO3)·H2O is composed of layers extending parallel to (100). The structure is composed of two kinds of non-polar OD layers consisting of trigonal-pyramidal [TeO3]2−, tetrahedral [ZnO4]6−, Rb1+, and CO32−, H2O, Rb2+, respectively. Different centrings of the layer groups lead to an ambiguity in the stacking arrangement. The crystal structure of Na2Zn2Te4O11 is built from layers extending parallel to (001). Trigonal-pyramidal [TeO3]2− and bisphenoidal [TeO4]4− polyhedra form [Te4O11]6− groups, which are connected by longer Te–O-contacts to form 1∞[Te8O22]12− double chains oriented along either [100] or [010]. These chains form non-polar layers, which appear alternatingly in two orientations related by a fourfold rotoinversion. The Zn2+ and Na+ cations are located at the layer interface. The stacking ambiguity is due to different lattices of adjacent layers.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"329 - 341"},"PeriodicalIF":1.2,"publicationDate":"2022-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44524257","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4