Zeitschrift Fur Kristallographie-Crystalline Materials最新文献_第7页

Layered structures based on antimony tartrate dimers 酒石酸锑二聚体的层状结构

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-07-11 DOI: 10.1515/zkri-2022-0033

Xiqu Wang, A. Jacobson

引用次数: 0

Lu37Ru16.4In4 – coloring and vacancy formation in a new structure type closely related to a 8 × 8 × 8 bcc superstructure Lu37Ru16.4In4——与8×8×8 bcc超结构密切相关的一种新结构类型中的着色和空位形成

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-07-07 DOI: 10.1515/zkri-2022-0031

N. Gulay, G. Kreiner, Y. Kalychak, R. Pöttgen

引用次数: 0

BaFe0.875Re0.125O3−δ and BaFe0.75Ta0.25O3−δ as potential cathodes for solid-oxide fuel-cells: a structural study from neutron diffraction data BaFe0.875Re0.125O3-δ和BaFe0.75Ta0.25O3-δ作为固体氧化物燃料电池潜在阴极的中子衍射结构研究

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-07-04 DOI: 10.1515/zkri-2022-0027

C. Garcia-Ramos, V. Cascos, J. Prado-Gonjal, Rainer Schmidt, M. Fernández‐Díaz, K. Krezhov, J. Alonso

{"title":"BaFe0.875Re0.125O3−δ and BaFe0.75Ta0.25O3−δ as potential cathodes for solid-oxide fuel-cells: a structural study from neutron diffraction data","authors":"C. Garcia-Ramos, V. Cascos, J. Prado-Gonjal, Rainer Schmidt, M. Fernández‐Díaz, K. Krezhov, J. Alonso","doi":"10.1515/zkri-2022-0027","DOIUrl":"https://doi.org/10.1515/zkri-2022-0027","url":null,"abstract":"Abstract In this work, two new perovskites of composition BaFe0.875Re0.125O3−δ and BaFe0.75Ta0.25O3−δ, designed from ab-initio calculations to fulfill different requisites of cathode materials for solid-oxide fuel cells (SOFC), were prepared and studied from the structural point of view from neutron powder diffraction (NPD) data. They are both derivatives of BaFeO3 hexagonal perovskite (space group P6 3 /mmc), typified as the 6H polytype, stabilized when the perovskite tolerance factor slightly overpasses the unity. Whereas BaFe0.875Re0.125O3−δ keeps this structural type, as demonstrated in this crystallographic study from NPD data at 295 and 4 K, with unit-cell parameters a = 5.70177(7); c = 14.0334(2) Å at 295 K, the second material, BaFe0.75Ta0.25O3−δ, is cubic and can be defined in the Pm-3m space group, corresponding of the perovskite arystotype, with a = 4.05876(3) Å. A conspicuous oxygen deficiency is observed, with a refined stoichiometry of 2.86(3) per formula unit. The anisotropic displacement factors for oxygen atoms in this last material are flattened disks perpendicular to the (Fe,Ta)-O-(Fe,Ta) direction, suggesting a dynamic tilting of the octahedra that could be related to the oxygen motion via oxygen vacancies across the structure. This is a pre-requisite for functional mixed-ionic-electronic (MIEC) materials performing as cathodes in SOFC.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"303 - 309"},"PeriodicalIF":1.2,"publicationDate":"2022-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42677081","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

Partially disordered pyrochlore: time-temperature dependence of recrystallization and dehydration 部分无序焦绿盐:重结晶和脱水的时间-温度依赖性

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-06-14 DOI: 10.1515/zkri-2022-0006

T. Beirau, C. Reissner, H. Pöllmann, U. Bismayer

引用次数: 0

Crystal structure and magnetic properties of some compounds with GdNi2Ga3In type structure GdNi2Ga3In型化合物的晶体结构和磁性能

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-05-26 DOI: 10.1515/zkri-2022-0024

M. Horiacha, G. Nychyporuk, R. Pöttgen, D. Kaczorowski, V. Zaremba

{"title":"Crystal structure and magnetic properties of some compounds with GdNi2Ga3In type structure","authors":"M. Horiacha, G. Nychyporuk, R. Pöttgen, D. Kaczorowski, V. Zaremba","doi":"10.1515/zkri-2022-0024","DOIUrl":"https://doi.org/10.1515/zkri-2022-0024","url":null,"abstract":"Abstract The GdNi2Ga3In type crystal structures (Pnma) of the quaternary intermetallic compounds TbNi2Ga3.03(1)In0.97(1) (a = 2.41554(2), b = 0.41614(4), c = 0.92220(10) nm, wR2 = 0.0512, 2006 F2 values, 90 parameters) and HoNi2Ga3.03(2)In0.97(2) (a = 2.41822(7), b = 0.41400(15), c = 0.9199(3) nm, wR2 = 0.0588, 1980 F2 values, 89 parameters) were refined from the single crystal X-ray diffraction data. Single crystals were obtained by high-frequency annealing of the samples in sealed tantalum ampoules. The compounds with RE = Y, Dy and Ho are isotypic and were characterized by powder X-ray diffraction. The magnetic behaviour of the compounds RENi2Ga3In (RE = Y, Dy, Ho) was characterized by means of magnetization and dc magnetic susceptibility measurements, carried out in the temperature range 1.72–400 K in external magnetic fields up to 5 T. YNi2Ga3In was found to be a Pauli paramagnet with a molar magnetic susceptibility of about 4⋅10−5 emu mol−1 at room temperature. DyNi2Ga3In and HoNi2Ga3In are Curie-Weiss paramagnets which order antiferromagnetically below TN = 10.5 K (DyNi2Ga3In) and 4.4 K (HoNi2Ga3In).","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"281 - 286"},"PeriodicalIF":1.2,"publicationDate":"2022-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49298081","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

Can Wideband Tympanometry Predict the Prognosis of Otitis Media With Effusion? 宽带鼓室测量法能否预测中耳炎伴渗出的预后？

IF 1.1 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-05-12 DOI: 10.7874/jao.2021.00633

Mehmet Ilhan Şahin, Duygu Demirkan Özyürek, Alperen Vural, Gökmen Zararsız, Ibrahim Ketenci, Yaşar Ünlü

{"title":"Can Wideband Tympanometry Predict the Prognosis of Otitis Media With Effusion?","authors":"Mehmet Ilhan Şahin, Duygu Demirkan Özyürek, Alperen Vural, Gökmen Zararsız, Ibrahim Ketenci, Yaşar Ünlü","doi":"10.7874/jao.2021.00633","DOIUrl":"10.7874/jao.2021.00633","url":null,"abstract":"Background and objectives: This study aims to evaluate the capacity of wideband tympanometry (WBT) in predicting the prognosis of otitis media with effusion (OME).Subjects and methods: Sixty-one ears with effusion and 30 healthy ears of children were enrolled. The patients were followed up monthly using WBT. After the completion of measurements, the ears were separated into four groups according to the duration of recovery; Group 1: Good prognosis (≤1-month, n=18), Group 2: Worse prognosis (>1-month, n=29), Group 3: Surgical (no recovery, n=14), and Group 4: Control (healthy ears, n=30). Tympanometric peak pressure (TPP), resonance frequency (RF), and absorbance levels were compared within and between the groups.Results: The TPP and RF values of the study group were lower than those of the controls (p<0.001). The ears with OME had lower absorbance measures than the controls at all frequencies; the differences were significant at 250, 500, and 1,000 Hz (p<0.001). However, at 2,000 Hz, the absorbance levels of the ears with OME were similar with those of the control group only in the good prognosis group (p>0.05). The receiver-operating characteristic analysis revealed that absorbance measures over 0.237 and 0.311 at 1,000 Hz and 2,000 Hz, respectively, have sensitivities and specificities over 70% for prediction of good prognosis, and the calculated odd ratio for these measures were 6 (p<0.05).Conclusions: WBT measurement is promising in predicting the recovery of OME in children.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"63 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2022-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89095450","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

Direct determination of thermal expansion coefficients from the profile fitting of a diffractogram 从衍射图的轮廓拟合中直接确定热膨胀系数

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-05-02 DOI: 10.1515/zkri-2022-0016

Raffaele Sentiero, F. Gispert-Guirado

{"title":"Direct determination of thermal expansion coefficients from the profile fitting of a diffractogram","authors":"Raffaele Sentiero, F. Gispert-Guirado","doi":"10.1515/zkri-2022-0016","DOIUrl":"https://doi.org/10.1515/zkri-2022-0016","url":null,"abstract":"Abstract This paper presents a set of files for working with Topas software in order to calculate the thermal expansion coefficients of a crystal phase as a function of the temperature from a set of powder diffractograms. All the calculations and profile fittings are performed in the same run, in cascade and without interruption. Free graphics software GNUPLOT reads the output files in order to display both the characteristic three-dimensional thermal expansion surface and any section of this surface. The results are also generated as text files. The files also calculate the thermal expansion coefficients in any [u, v, w] direction and at any temperature, and the angles between the principal axes and the crystallographic axes. The user can modify the input text files to their requirements. The calculations have been checked with calculated diffractograms at different temperatures for a triclinic, monoclinic and tetragonal phase. The calculated coefficients have been compared with previous works and show good agreement. The extent to which the peak/noise ratio of the diffractogram affects the calculated thermal expansion coefficients is also discussed.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"259 - 269"},"PeriodicalIF":1.2,"publicationDate":"2022-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41826129","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

Frontmatter

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-05-01 DOI: 10.1515/zkri-2022-frontmatter4-5

引用次数: 0

Molecular crystals with a sole bearing contact: structural classes and statistical data 具有单轴承接触的分子晶体:结构分类和统计数据

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-04-28 DOI: 10.1515/zkri-2022-0017

A. Banaru, A. Bond, S. Aksenov, D. Banaru

引用次数: 5

Electronic structure of the homologous series of Ruddlesden–Popper phases SrO(SrTiO3) n , (n = 0–3, ∞) Ruddlesden-Popper相系列SrO(SrTiO3) n， (n = 0-3，∞)的电子结构

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-04-25 DOI: 10.1515/zkri-2021-2077

C. Ludt, M. Zschornak

{"title":"Electronic structure of the homologous series of Ruddlesden–Popper phases SrO(SrTiO3) n , (n = 0–3, ∞)","authors":"C. Ludt, M. Zschornak","doi":"10.1515/zkri-2021-2077","DOIUrl":"https://doi.org/10.1515/zkri-2021-2077","url":null,"abstract":"Abstract The system SrO(SrTiO3) n contains promising compounds for several applications, whose functionalities all depend in particular on the band structure of the respective crystal. While the electronic structure of SrO and SrTiO3 is sufficiently clarified in literature, there is a lack of information concerning the Ruddlesden–Popper (RP) phases. In this work, density functional theory is used to compute the electronic structure for the homologous series with n = 0–3, ∞. The according band structures are presented and effective masses are given for the complete system. In addition, the calculations are consulted to discuss the thermodynamical stability of the RP phases, confirming the gain of formation energy up to n = 3, as reported in recent literature. A promising possibility for applications has been found, analyzing theses band structures: As the optical gaps at distinct high-symmetry points of the Brillouin zone show different dependencies on the lattice parameters, as it is reported for SrO in literature, a similar behavior could be expected in particular for the RP phase with n = 1.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"201 - 214"},"PeriodicalIF":1.2,"publicationDate":"2022-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42230714","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