scholarly journals Total CCl4 guest alignment in a quasiracemic clathrate closely related to Dianin's compound

CrystEngComm ◽  
2017 ◽  
Vol 19 (38) ◽  
pp. 5703-5706 ◽  
Author(s):  
Christopher S. Frampton ◽  
James H. Gall ◽  
David D. MacNicol
Keyword(s):  
Axial Direction ◽  
Space Group ◽  
First Time ◽  
Dianin's Compound

In the trigonal CCl4quasiracemic clathrate, space group R3, formed from host components S-(−)-Dianin's compound, 4, and its (+)-2R,4R 2-nor methyl analogue, 2, the unprecedented complete ordering of a C–Cl bond of the guest with respect to the c-axial direction and the participation of an unexpected host conformation is reported for the first time.

Experimental and numerical investigations on novel models for mechanical behaviors of the elastic ring in aero-engine

2021 ◽  
pp. 095440622110130
Author(s):  
Zhong Luo ◽  
Lei Li ◽  
Yang Yang ◽  
Xiaojie Hou ◽  
Jiaxi Liu ◽  
...  
Keyword(s):  
3D Model ◽  
Maximum Stress ◽  
Simple Structure ◽  
Experimental Testing ◽  
Axial Direction ◽  
Elastic Ring ◽  
Load Range ◽  
Aero Engine ◽  
Stiffness Characteristics ◽  
First Time

The elastic ring is widely used in elastic support structures of aero-engine because of its simple structure and convenient manufacturing. In this paper, two elastic ring models, 3D and 2D models, are proposed, where the fillets between the bulges and ring are considered. The 2D model is more efficient for the calculation of stiffness characteristics. The 3D model can be used to obtain the maximum stress position in the axial direction. Then the experimental testing is carried out to verify the accuracy and effectiveness of the proposed models. Based on the proposed models, the stiffness nonlinearity and critical load of the elastic ring are found for the first time, which can be used to determine the normal working load range. Moreover, the elastic ring models with and without fillets are developed, and the effect of the fillets on stress is discussed. The results show that the stress is reduced by considering the fillets, which are not considered in the existing literature.

The BaAl4 Structure and its Derivatives from the R-Zn-Ga Systems

2012 ◽  
Vol 194 ◽  
pp. 5-9 ◽  
Author(s):  
Yuriy Verbovytskyy ◽  
Antonio Pereira Gonçalves
Keyword(s):  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray ◽  
First Time

Seven new ternary RZn1+xGa3-x (R = Ce, Pr, Nd, Sm, Ho and Er) and R5Zn2Ga17 (R = Ce) phases are synthesized for the first time. Their crystal structures are solved on basis of X-ray powder diffraction data. The above mentioned compounds belong to the BaAl4 (space group I4/mmm) and Rb5Hg19 (space group I4/m) structure types. Details of the structure of the Ce5Zn2Ga17 compound and relationship with RZn2-xGa2+x (BaAl4 type) and R3Zn8-xGa3+x (La3Al11 type) are briefly discussed.

scholarly journals New Compounds RE(Zn,Al)8 and Yb4Zn20.3Al12.7 and their Crystal Structures

2006 ◽  
Vol 61 (7) ◽  
pp. 779-784 ◽  
Author(s):  
Ol’ga Stel’makhovych ◽  
Yurij Kuz’ma
Keyword(s):  
Intermetallic Compound ◽  
Crystal Structures ◽  
Structure Type ◽  
Type Structure ◽  
Space Group ◽  
X Ray ◽  
Structure Space ◽  
New Compounds ◽  
First Time ◽  
The Relationship

The crystal structures of several new compounds have been determined using X-ray analysis. The intermetallic compound HoZn5Al3 (a = 8.586(3), c = 16.538(5) Å , RF = 0.0413, RW = 0.0521) has its own structure type (space group I4/mmm), which has been found for the first time. The following compounds are isostructural with the previous one: YZn5.52Al2.48 (a = 8.6183(1), c = 16.5048(3) Å , RI = 0.078, RP = 0.116), DyZn4.96Al3.04 (a = 8.5887(1), c = 16.5002(3) Å , RI = 0.077, RP = 0.114), ErZn5.37Al2.63 (a = 8.5525(2), c =16.3997(5) Å , RI = 0.081, RP = 0.111), TmZn5.64Al2.36 (a = 8.70429(8), c = 16.3943(4) Å , RI = 0.088, RP = 0.095), LuZn5.58Al2.42 (a = 8.5616(1), c= 16.3052(3) Å , RI =0.081, RP =0.101). The intermetallic compound Yb4Zn20.3Al12.7 (a = 8.6183(1), c = 16.5048(3) Å , RI = 0.085, RP = 0.112) adopts the Yb8Cu17Al49 - type structure (space group I4/mmm). The relationship between the HoZn5Al3-type and the Yb8Cu17Al49-type structures is discussed.

scholarly journals Ba2ZnGe2S6O: Ein neues Oxidsulfid mit Tetraedergerüststruktur/On Ba2ZnGe2S6O. A New Oxide Sulfide with Tetrahedral Framework Structure

1980 ◽  
Vol 35 (6) ◽  
pp. 672-675 ◽  
Author(s):  
Chr. L. Teske
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Coordination Sphere ◽  
Framework Structure ◽  
Tetrahedral Framework ◽  
Space Group ◽  
X Ray ◽  
Lattice Constants ◽  
First Time ◽  
Ray Methods

Abstract Ba2ZnGe2S6O was prepared for the first time and the crystal structure determined by using single crystal X-ray methods. The space group is D32d-P4̄21m, tetragonal (No. 113). Lattice constants: a = 963.59 ± 0.22; c = 645.06 ± 0.25 pm. The tetrahedral framework structure is described and discussed. Zn is linked only to sulfur. The oxygen belongs to the coordination sphere of Ge and Ba.

New insight into the crystal structure of orthorhombic edingtonite: evidence for a split Ba site

2004 ◽  
Vol 68 (1) ◽  
pp. 167-175 ◽  
Author(s):  
G. D. Gatta ◽  
T. Boffa Ballaran
Keyword(s):  
Crystal Structure ◽  
British Columbia ◽  
Crystal Structures ◽  
Lattice Parameters ◽  
Space Group ◽  
Physicochemical Conditions ◽  
Report Data ◽  
First Time ◽  
Insight Into

AbstractOrthorhombic edingtonite has been found coexisting with tetragonal edingtonite in a specimen from Ice River, British Columbia, Canada.We report data on the composition and crystal structure of the orthorhombic sample. Lattice parameters are: a = 9.5341(6), b = 9.6446(6), c = 6.5108(7)Å, V = 598.68(8)Å 3. The crystal structure was refined in space group P 21212 to R1 = 1.8% using 879 observed reflections. For the first time, evidence for splitting of the extra-framework Ba site in two different sites (Ba1, Ba2), ~0.37 Å apart, is demonstrated. A comparison with the published crystal structures of tetragonal and orthorhombic edingtonite is made.The present result supports the suggestion that the two edingtonite phases are a consequence of different nucleation phenomena and not different physicochemical conditions.

scholarly journals Superconductivity coexisting with ferromagnetism in a quasi-one dimensional non-centrosymmetric (TaSe4)3I

2021 ◽  
Author(s):  
Atindra Pal ◽  
Arnab Bera ◽  
Sirshendu Gayen ◽  
Suchanda Mondal ◽  
Riju Pal ◽  
...  
Keyword(s):  
Direct Consequence ◽  
Meissner Effect ◽  
Inversion Symmetry ◽  
Quantum Phases ◽  
Space Group ◽  
Triplet Pairing ◽  
Spin Triplet ◽  
Low Dimensional ◽  
Magnetic Insulator ◽  
First Time

Abstract Low-dimensional materials with broken inversion symmetry and strong spin-orbit coupling can give rise to fascinating quantum phases and phase transitions. Here we report coexistence of superconductivity and ferromagnetism below 2.5 K in the quasione dimensional crystals of non-centrosymmetric (TaSe4)3I (space group: P¯421c). The unique phase is a direct consequence of inversion symmetry breaking as the same material also stabilizes in a centro-symmetric structure (space group: P4/mnc) where it behaves like a non-magnetic insulator[1–4]. The coexistence here upfront contradicts the popular belief that superconductivity and ferromagnetism are two apparently antagonistic phenomena. Notably, here, for the first time, we have clearly detected Meissner effect in the superconducting state despite the coexisting ferromagnetic order. The coexistence of superconductivity and ferromagnetism projects non-centrosymmetric (TaSe4)3I as a host for complex ground states of quantum matter including possible unconventional superconductivity with elusive spin-triplet pairing[5–8].

Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate

2014 ◽  
Vol 70 (4) ◽  
pp. 714-722 ◽  
Author(s):  
Stoyan Kamburov ◽  
Horst Schmidt ◽  
Wolfgang Voigt ◽  
Christo Balarew
Keyword(s):  
Temperature Dependence ◽  
Crystal Structures ◽  
Sodium Sulfate ◽  
Room Temperature ◽  
Site Occupancy ◽  
Monoclinic Space Group ◽  
Chemical Compositions ◽  
Crystal Nucleus ◽  
Space Group ◽  
First Time

The crystal structures of the two hydrates Na2SeO4·10H2O and Na2SeO4·7.5H2O are studied for the first time. The structures of Na2SO4·10H2O and Na2SO4·7H2O are reinvestigated as a function of temperature with respect to the degree of disorder of the O atoms of {\rm SO}_{4}^{2-} in the decahydrate and the O atom of water in the heptahydrate. For Na2SO4·10H2O, the unit site occupancy factor (SOF) of O atoms of {\rm SO}_{4}^{2-} was determined at 120 K. After the temperature dependence of the lattice parameters was studied from 120 to 260 K, it was shown that SOF decreased from 1.0 at 120 K to 0.247 at room temperature. The interesting fact that two salts with different chemical compositions and different crystal structures (Na2SO4·7H2O, tetragonal, space groupP41212 and Na2SeO4·7.5H2O, monoclinic, space groupC2/c) can act mutually as a crystal nucleus is accounted for by similarities in certain fragments of their crystal structures. This phenomenon is attributed to similarities between particular elements of their structures.

Ferroic phase transition in LaEr(MoO4)3

2013 ◽  
Vol 28 (S2) ◽  
pp. S86-S93
Author(s):  
A. Hernández-Suárez ◽  
C. Guzmán-Afonso ◽  
J. López-Solano ◽  
C. González-Silgo ◽  
M. E. Torres ◽  
...  
Keyword(s):  
Phase Transition ◽  
Density Functional ◽  
Thermal Dependence ◽  
Functional Theory ◽  
Space Group ◽  
X Ray ◽  
Atomic Displacements ◽  
Tetragonal System ◽  
First Time ◽  
Conventional Solid State Synthesis

The ferroic phase transition in LaEr(MoO4)3 has been analyzed for the first time. It has been confirmed that this compound undergoes a phase transition from a tetragonal system (paraelectric-paraelastic phase), with space group P-421m [β-Gd2(MoO4)3 averaged phase] to an orthorhombic system (ferroelectric-ferroelastic phase), with space group Pba2 [β'-Gd2(MoO4)3 phase] in a reversible process. This phenomenon, together with the observed demixing at high temperature has been studied using different techniques. LaEr(MoO4)3 samples have been obtained by the conventional solid-state synthesis. The thermal dependence of the crystal structure was studied by powder X-ray and neutron diffraction, following a new refining procedure in which the symmetry modes of atomic displacements from the paraelectric-paraelastic structure were analyzed. Dielectric spectroscopy measurements have confirmed the structural results, showing a very smooth phase transition. Finally, calculations within the framework of Density Functional Theory show a behavior of the lattice parameters similar to that observed in our experiments.

Strukturen und Schwingungsspektren des Tetramethylammonium -a -dodekawolframatosilikats und des Tetrabutylammonium-β-dodekawolframatosilikats / Structures and Vibrational Spectra of Tetramethylammonium a-Dodecatungstosilicate and Tetrabutylammonium β-Dodecatungstosilicate

1981 ◽  
Vol 36 (2) ◽  
pp. 161-171 ◽  
Author(s):  
Joachim Fuchs ◽  
Axel Thiele ◽  
Rosemarie Palm
Keyword(s):  
Crystal Structure ◽  
Vibrational Spectra ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Crystal Water ◽  
Space Group ◽  
X Ray ◽  
First Time

Abstract Dodecatungstosilicates free of crystal water were prepared for the first time by using tetraalkylammonium as cation. The crystal structure of the tetramethylammonium a-dodeeatungstosilicate [N(CH3)4]4SiW12O40 (1) and tetrabutylammonium) β-dodecatungstosilicate, [N(C4H9)4]4SiWi2040 (2) were solved by X-ray diffraction. (1) crystallizes tetragonal in the space group 14̅ with lattice parameters a = 14.642 Å; c= 12.706 Å; (2) orthorhombic, space group P212121 with a = 29.277 Å, b = 22.181 Å and c = 15.381 Å. The differences between the two isomeric heteropolyanions are discussed, especially the distances and angles between the tungsten atoms. Comparison of characteristic differences in the vibrational spectra permits the identification of the isomeric anions.

Crystal structures and properties of two hydrated conglomerate forms of the heart-rate-lowering agent ivabradine hydrochloride

2019 ◽  
Vol 75 (5) ◽  
pp. 545-553
Author(s):  
Xin-Bo Zhou ◽  
Jian-Rong Zhu ◽  
Ji-Yong Liu ◽  
Zhi-Ping Jin ◽  
Fei-Yu Tang ◽  
...  
Keyword(s):  
Crystal Form ◽  
Structural Features ◽  
Monoclinic Space Group ◽  
Orthorhombic Space Group ◽  
Scanning Calorimetry ◽  
Space Group ◽  
Symptomatic Management ◽  
Structures And Properties ◽  
The Stability ◽  
First Time

Ivabradine hydrochloride (IVA-HCl) (systematic name: {[3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]methyl}[3-(7,8-dimethoxy-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propyl]methylazanium), is a novel medication used for the symptomatic management of stable angina pectoris. In many recent patents, it has been claimed to exist in a very large number of polymorphic, hydrated and solvated phases, although no detailed analysis of the structural features of these forms has been published to date. Here, we have successfully crystallized the tetrahydrate form of IVA-HCl (form β), C27H37N2O5 +·Cl−·4H2O, and elucidated its structure for the first time. Simultaneously, a new crystal form of IVA-HCl, i.e. the hemihydrate (form II), C27H37N2O5 +·Cl−·0.5H2O, was discovered. Its crystal structure was also accurately determined and compared to that of the tetrahydrate form. While the tetrahydrate form of IVA-HCl crystallized in the orthorhombic space group P212121, the new form (hemihydrate) was solved in the monoclinic space group P21. Detailed conformational and packing comparisons between the two forms have allowed us to understand the role of water in the crystal assembly of this hydrochloride salt. The stabilities of the two forms were compared theoretically by calculating the binding energy of the water in the crystal lattice using differential scanning calorimetry (DSC). The stability experiments show that the tetrahydrate is stable under high-humidity conditions, while the hemihydrate is stable under high-temperature conditions.

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