scholarly journals Displacements in the Cationic Motif of Nonstoichiometric Fluorite Phases Ba1−xRxF2+x as a Result of the Formation of {Ba8[R6F68–69]} Clusters: III. Defect Cluster Structure of the Nonstoichiometric Phase Ba0.69La0.31F2.31 and Its Dependenceon Heat Treatment

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 447
Author(s):  
Elena A. Sulyanova ◽  
Denis N. Karimov ◽  
Boris P. Sobolev
Keyword(s):  
Defect Structure ◽  
Cluster Structure ◽  
Structure Type ◽  
Fold Axis ◽  
Nonstoichiometric Phase ◽  
X Ray Diffraction ◽  
Static Displacement ◽  
X Ray ◽  
Wyckoff Position ◽  
The Relationship

The defect structure of Ba0.69La0.31F2.31 single crystals in as-grown state and after annealing at 1173 K for 336 h was studied by X-ray diffraction analysis. Both crystals belong to the CaF2 structure type (sp. gr. Fm3¯m). They have vacancies in the main anion motif and interstitial fluorine anions in Wyckoff positions 48i and 4b. Relaxation (static displacement of some main anions to Wyckoff position 32f) is observed in the annealed crystal. It was established that annealing leads to a change in the type of displacement of the main anions in Wyckoff positions 8c from dynamic to static. Displacement of La3+ cations to Wyckoff position 32f is observed in both crystals. A model of the defect structure of Ba0.69La0.31F2.31 is proposed, according to which interstitial fluorine anions and La3+ cations are aggregated into [Ba14−nLanF64+n] clusters with the cuboctahedral anionic core formed by interstitial fluorine anions in Wyckoff positions 48i. Ba2+ cations are located in the cluster in the centers of the faces, and the La3+ cations are shifted by 0.24 Å from the vertices of the cluster along the three-fold axis towards the center of the cluster. The study establishes the relationship between the defect structure of crystals and their structurally sensitive properties, and to develop approaches to their management.

scholarly journals Redetermination of Dy3Ni from single-crystal X-ray data

2013 ◽  
Vol 69 (11) ◽  
pp. i80-i80
Author(s):  
Volodymyr Levytskyy ◽  
Volodymyr Babizhetskyy ◽  
Bohdan Kotur ◽  
Volodymyr Smetana
Keyword(s):  
Single Crystal ◽  
Structure Type ◽  
Site Symmetry ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Wyckoff Position ◽  
Tricapped Trigonal Prism ◽  
Anisotropic Displacement Parameters

The classification of the title compound, tridysprosium nickel, into the Fe3C (or Al3Ni) structure type has been deduced from powder X-ray diffraction data with lattice parameters reported in a previous study [Lemaire & Paccard (1967).Bull. Soc. Fr. Mineral. Cristallogr.40, 311–315]. The current re-investigation of Dy3Ni based on single-crystal X-ray data revealed atomic positional parameters and anisotropic displacement parameters with high precision. The asymmetric unit consists of two Dy and one Ni atoms. One Dy atom has site symmetry .m. (Wyckoff position 4c) and is surrounded by twelve Dy and three Ni atoms. The other Dy atom (site symmetry 1, 8d) has eleven Dy and three Ni atoms as neighbours, forming a distorted Frank–Kasper polyhedron. The coordination polyhedron of the Ni atom (.m., 4c) is a tricapped trigonal prism formed by nine Dy atoms.

Kyzylkumite, Ti2V3+O5(OH): new structure type, modularity and revised formula

2013 ◽  
Vol 77 (1) ◽  
pp. 33-44 ◽  
Author(s):  
T. Armbruster ◽  
B. Lazic ◽  
L. Z. Reznitsky ◽  
E. V. Sklyarov
Keyword(s):  
Structure Type ◽  
Close Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Atom Position ◽  
Diffraction Patterns ◽  
Modular Structures ◽  
The Relationship ◽  
Atom Position ◽  
South Baikal

AbstractThe crystal structure of kyzylkumite, ideally Ti2V3+O5 (OH), from the Sludyanka complex in South Baikal, Russia was solved and refined (including the hydrogen atom position) to an agreement index, R1, of 2.34% using X-ray diffraction data collected on a twinned crystal. Kyzylkumite crystallizes in space group P21/c, with a = 8.4787(1), b = 4.5624(1), c = 10.0330(1) Å , β = 93.174(1)º, V = 387.51(1) Å3 and Z = 4. Tivanite, TiV3+O3OH, and kyzylkumite have modular structures based on hexagonal close packing of oxygen, which are made up of rutile [TiO2] and montroseite [V3+O(OH)] slices. In tivanite the rutile:montroseite ratio is 1:1, in kyzylkumite the ratio is 2:1. The montroseite module may be replaced by the isotypic paramontroseite V4+O2 module, which produces a phase with the formula Ti2V4+O6. In the metamorphic rocks of the Sludyanka complex, vanadium can be present as V4+ and V3+ within the same mineral (e.g.in batisivite, schreyerite and berdesinskiite). Kyzylkumite has a flexible composition with respect to the M4+/M3+ ratio. The relationship between kyzylkumite and a closely related Be-bearing kyzylkumite-like mineral with an orthorhombic norbergite-type structure from Byrud mine, Norway is discussed. Both minerals have similar X-ray powder diffraction patterns.

scholarly journals Irregular Electrodeposition of Cu-Sn Alloy Coatings in [EMIM]Cl Outside the Glove Box with Large Layer Thickness

Coatings ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 310
Author(s):  
Lars Lehmann ◽  
Dominik Höhlich ◽  
Thomas Mehner ◽  
Thomas Lampke
Keyword(s):  
Layer Thickness ◽  
Alloy System ◽  
Liquid Solution ◽  
Complexing Agents ◽  
X Ray Diffraction ◽  
X Ray ◽  
Argon Stream ◽  
Ionic Liquid Solution ◽  
The Relationship ◽  
Layer Composition

Thick Cu−Sn alloy layers were produced in an [EMIM]Cl ionic-liquid solution from CuCl2 and SnCl2 in different ratios. All work, including the electrodeposition, took place outside the glovebox with a continuous argon stream over the electrolyte at 95 °C. The layer composition and layer thickness can be adjusted by the variation of the metal-salts content in the electrolyte. A layer with a thickness of up to 15 µm and a copper content of up to ωCu = 0.86 was obtained. The phase composition was characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), and X-ray fluorescence (XRF). Furthermore, it was found that the relationship between the alloy composition and the concentration of the ions in the electrolyte is described as an irregular alloy system as according to Brenner. Brenner described such systems only for aqueous electrolytes containing complexing agents such as cyanide. In this work, it was confirmed that irregular alloy depositions also occur in [EMIM]Cl.

Die Kristallstrukturen der isotypen Verbindungen Ba3[MoN4] und Ba3[WN4] / The Crystal Structures of the Isotypic Compounds Ba3[MoN4] and Ba3[WN4]

1991 ◽  
Vol 46 (5) ◽  
pp. 566-572 ◽  
Author(s):  
Axel Gudat ◽  
Peter Höhn ◽  
Rüdiger Kniep ◽  
Albrecht Rabenau
Keyword(s):  
Transition Metals ◽  
Single Crystal ◽  
Crystal Structures ◽  
Structure Type ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ternary Compounds ◽  
The Third

The isotypic ternary compounds Ba3[MoN4] and Ba3[WN4] were prepared by reaction of the transition metals with barium (Ba3N2, resp.) under nitrogen. The crystal structures were determined by single crystal X-ray diffraction: Ba3[MoN4] (Ba3[WN4]): Pbca; Z = 8; a = 1083.9(3) pm (1091.8(3) pm), b = 1030.3(3) pm (1037.5(3) pm), c = 1202.9(3) pm (1209.2(4) pm). The structures contain isolated tetrahedral anions [MN4]6- (M = Mo, W) which are arranged in form of slightly distorted hexagonal layers and which are stacked along [010] with the sequence (···AB···). Two of the three Ba atoms are situated between, the third one is placed within the layers of [MN4]-groups. In this way the structures can be derived from the Na3As structure type.

scholarly journals Relation between photochromic properties and molecular structures in salicylideneaniline crystals

2012 ◽  
Vol 68 (3) ◽  
pp. 297-304 ◽  
Author(s):  
Kohei Johmoto ◽  
Takashi Ishida ◽  
Akiko Sekine ◽  
Hidehiro Uekusa ◽  
Yuji Ohashi
Keyword(s):  
Dihedral Angle ◽  
Steric Hindrance ◽  
Molecular Structures ◽  
Dihedral Angles ◽  
Clear Correlation ◽  
X Ray Diffraction ◽  
Photochromic Properties ◽  
X Ray ◽  
Benzene Rings ◽  
The Relationship

The crystal structures of the salicylideneaniline derivatives N-salicylidene-4-tert-butyl-aniline (1), N-3,5-di-tert-butyl-salicylidene-3-methoxyaniline (2), N-3,5-di-tert-butyl-salicylidene-3-bromoaniline (3), N-3,5-di-tert-butyl-salicylidene-3-chloroaniline (4), N-3,5-di-tert-butyl-salicylidene-4-bromoaniline (5), N-3,5-di-tert-butyl-salicylidene-aniline (6), N-3,5-di-tert-butyl-salicylidene-4-carboxyaniline (7) and N-salicylidene-2-chloroaniline (8) were analyzed by X-ray diffraction analysis at ambient temperature to investigate the relationship between their photochromic properties and molecular structures. A clear correlation between photochromism and the dihedral angle of the two benzene rings in the salicylideneaniline derivatives was observed. Crystals with dihedral angles less than 20° were non-photochromic, whereas those with dihedral angles greater than 30° were photochromic. Crystals with dihedral angles between 20 and 30° could be either photochromic or non-photochromic. Inhibition of the pedal motion by intra- or intermolecular steric hindrance, however, can result in non-photochromic behaviour even if the dihedral angle is larger than 30°.

The effect of Al/Si disorder on the bulk moduli of plagioclase feldspars

2010 ◽  
Vol 74 (6) ◽  
pp. 943-950 ◽  
Author(s):  
L. M. Sochalski-Kolbus ◽  
R. J. Angel ◽  
F. Nestola
Keyword(s):  
Bulk Modulus ◽  
Single Crystal ◽  
Equations Of State ◽  
X Ray Diffraction ◽  
Volume Increase ◽  
X Ray ◽  
Density Decrease ◽  
The Relationship

AbstractThe volumes of a disordered An20 (Qod = 0.15), a disordered An78 (Qod = 0.55) and an ordered An78 (Qod = 0.81) were determined up to 9.569(10) GPa, 8.693(5) GPa and 9.765(10) GPa, respectively, using single-crystal X-ray diffraction. The volume variations with pressure for these samples are described with 4th-order Birch Murnaghan equations of state with V0 = 669.88(7) Å3, K0 = 59.7(7) GPa. K′ = 5.7(5), K″ = −0.8(2) GPa−1 for disordered An20, V0 = 1340.48(10) Å3, K0 = 77.6(5) GPa, K0′ = 4.0(3), K″ = -0.59(9) GPa−1 for disordered An78 and V0 = 1339.62(6) A3, K0 = 77.4(6) GPa, K′ = 4.2(4), and K″ = −0.7(1) GPa−1 for ordered An78. Along with data from previous studies (An0 ordered, An0 disordered and An2o ordered), the volumes for the disordered samples were found to be up to ∼0.3% larger than the ordered samples of the same composition. The disordered samples are softer than the ordered samples of the same composition by 4(1)% for An0, 2.5(9)% for An20 and essentially zero for An78. The relationship between volume increase, density decrease, and decreasing bulk modulus with increasing disorder is in accordance with Birch's Law.

Effects of Different Sintering Temperature on the Microstructure and Piezoelectric Properties of Pb(Nb2/3Zn1/3)x(Zr52Ti48)1-XO3 Ceramics

2014 ◽  
Vol 1061-1062 ◽  
pp. 83-86
Author(s):  
Hong Wu ◽  
De Yi Zheng
Keyword(s):  
Electrical Properties ◽  
Electromechanical Coupling ◽  
Piezoelectric Properties ◽  
Sintering Temperature ◽  
Electromechanical Coupling Coefficient ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ceramic Samples ◽  
Xrd Patterns ◽  
The Relationship

In this paper, the effects of different sintering temperature on the microstructure and piezoelectric properties of Pb(Nb2/3Zn1/3)0.03(Zr52Ti48)0.97O3(PNZZT) ceramic samples were investigated. The Pb(Nb2/3Zn1/3)0.03(Zr52Ti48)0.97O3 ceramics materials was prepared by a conventional mixed oxide method. In the period of the experiment, the relationship between crystallographic phase and microstructure were analyzed by X-ray diffraction(XRD) and scanning electron microscopy(SEM) respectively. The XRD patterns shows that all of the ceramic samples are with a tetragonal perovskite structure. Along with sintering temperature increased and the x is 0.03, the grain size gradually become big. Through this experiment, it has been found that when the x is 0.03 and sintered at 1130°C for 2 h, the grains grow well, the grain-boundary intersection of the sample combined well and the porosity of the ceramics decreased, an excellent comprehensive electrical properties of the Pb(Nb2/3Zn1/3)0.03(Zr52Ti48)0.97O3 samples can be obtained. Its best electrical properties are as follows: dielectric constant (ε) is 1105, dielectric loss(tg) is 0.017, electromechanical coupling coefficient (Kp) is 0.287, piezoelectric constant(d33) is 150PC/N

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