Ba3YRu0.73(2)Al1.27(2)O8 and Ba5Y2Ru1.52(2)Al1.47(2)O13.5: New Perovskite Ruthenates with Partial Octahedra Replacement

2007 ◽  
Vol 62 (11) ◽  
pp. 1383-1389 ◽  
Author(s):  
Barbara Schüpp-Niewaa ◽  
Larysa Shlyk ◽  
Yurii Prots ◽  
Gernot Krabbes ◽  
Rainer Niewa
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
Electron Probe Microanalysis ◽  
Perovskite Structure ◽  
Electron Probe ◽  
X Ray Diffraction ◽  
Powder Mixtures ◽  
X Ray ◽  
Vertex Sharing

Dark red single crystals of the new phases Ba3YRu0.73(2)Al1.27(2)O8 and Ba5Y2Ru1.52(2)Al1.47(2)O13.5 have been grown from powder mixtures of BaCO3, Y2O3, Al2O3, and RuO2 . The compositions given in the formulas result from the refinements of the crystal structures based on single crystal X-ray diffraction data (hexagonal P63/mmc (No. 194), Z = 2, Ba3 YRu0.73(2)Al1.27(2)O8: a = 5.871(1), c = 14.633(3) Å , R1 = 0.035, wR2 = 0.069 and Ba5Y2Ru1.52(2)Al1.47(2)O13.5: a = 5.907(1), c = 24.556(5) Å, R1 = 0.057, wR2 = 0.114). Ba3YRu0.73(2)Al1.27(2)O8 crystallizes in a 6H perovskite structure, Ba5Y2Ru1.52(2)Al1.47(2)O13.5 has been characterized as a 10H Perovskite. Due to similar spatial extensions of (Ru2O9) facesharing pairs of octahedra and (Al2O7) vertex-sharing pairs of tetrahedra, both structures show partial mutual substitution of these units. Consequently, the title compounds may be written as Ba3Y(Ru2O9)1−x(Al2O7)x, x = 0.64(1) and Ba5Y2RuO6(Ru2O9)1−x(Al2O7)x, x = 0.74(1). This interpretation is supported by the results of electron probe microanalysis using wavelength-dispersive X-ray spectroscopy. An oxidation state of Ru close to +5 for the (Ru2O9) units, as can be derived from the distances d(Ru-Ru), additionally leads to similar charges of both the (Ru2O9) and the (Al2O7) units.

scholarly journals Rubidium tetrafluoridobromate(III): redetermination of the crystal structure from single-crystal X-ray diffraction data

IUCrData ◽  
2019 ◽  
Vol 4 (11) ◽  
Author(s):  
Artem V. Malin ◽  
Sergei I. Ivlev ◽  
Roman V. Ostvald ◽  
Florian Kraus
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
Structure Type ◽  
X Ray Diffraction ◽  
X Ray ◽  
Square Planar ◽  
Atomic Coordinates

Single crystals of rubidium tetrafluoridobromate(III), RbBrF4, were grown by melting and recrystallizing RbBrF4 from its melt. This is the first determination of the crystal structure of RbBrF4 using single-crystal X-ray diffraction data. We confirmed that the structure contains square-planar [BrF4]− anions and rubidium cations that are coordinated by F atoms in a square-antiprismatic manner. The compound crystallizes in the KBrF4 structure type. Atomic coordinates and bond lengths and angles were determined with higher precision than in a previous report based on powder X-ray diffraction data [Ivlev et al. (2015). Z. Anorg. Allg. Chem. 641, 2593–2598].

Refinement of the layered titanosilicate AM-1 from single-crystal X-ray diffraction data

2007 ◽  
Vol 63 (11) ◽  
pp. i186-i186 ◽  
Author(s):  
Stanislav Ferdov ◽  
Uwe Kolitsch ◽  
Christian Lengauer ◽  
Ekkehart Tillmanns ◽  
Zhi Lin ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
First Time ◽  
Ir And Raman ◽  
Bonding Scheme

The structure of the layered noncentrosymmetric titanosilicate AM-1 (also known as JDF-L1, disodium titanium tetrasilicate dihydrate), Na4Ti2Si8O22·4H2O, grown as small single crystals without the use of organics, has been refined from single-crystal X-ray diffraction data. The H atom has been located for the first time, and the hydrogen-bonding scheme is also characterized by IR and Raman spectroscopy. All atoms are in general positions except for the Na, the Ti, one Ti-bound O, one Si-bound O and the water O atoms (site symmetries 2, 4, 4, 2 and 2, respectively).

Powder X-ray diffraction data for Ba4ZnTi11O27 and Ba2ZnTi5O13

1994 ◽  
Vol 9 (1) ◽  
pp. 56-62 ◽  
Author(s):  
C. G. Lindsay ◽  
C. J. Rawn ◽  
R. S. Roth
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Dimensions ◽  
Powder Samples ◽  
Unit Cell Dimensions

Single crystals and powder samples of Ba4ZnTi11O27 and Ba2ZnTi5O13 have been synthesized and studied using single-crystal X-ray precession photographs and X-ray powder diffraction. Unit cell dimensions were calculated from a least-squares refinement with a final maximum Δ2θ of 0.05°. Both phases were found to have monoclinic cells, space group C2/m. The refined lattice parameters for the Ba4ZnTi11O27 compound are a= 19.8687(8) Å, b=11.4674(5) Å, c=9.9184(4) Å, β= 109.223(4)°, and Z=4. The refined lattice parameters for the Ba2ZnTi5O13 compound are a= 15.2822(7) Å, b=3.8977(1) Å, c=9.1398(3) Å, β=98.769(4)°, and Z=2.

The crystal structure of a simple enol formed in a single-crystal-to-single-crystal enolene rearrangement

2004 ◽  
Vol 82 (2) ◽  
pp. 301-305 ◽  
Author(s):  
Kenneth CW Chong ◽  
Brian O Patrick ◽  
John R Scheffer
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
Room Temperature ◽  
Thermal Reaction ◽  
Thermal Rearrangement ◽  
X Ray Diffraction ◽  
X Ray ◽  
Phenyl Ketone

When crystals of 9-tricyclo[4.4.1.0]undecalyl-4-(carbomethoxy)phenyl ketone (1) were allowed to stand in the dark for extended periods of time at room temperature, the compound underwent a thermal reaction — the enolene rearrangement — to afford enol 2. The crystals remained transparent and appeared unchanged in shape as the reaction proceeded. X-ray diffraction data were collected on single crystals containing 17%, 25%, 66%, and 100% of the enol. The crystal structure of a simple enol was obtained via this novel single-crystal-to-single-crystal enolene rearrangement.Key words: single crystal, thermal, rearrangement, enol, enolene.

Crystal growth, crystal structure, optical, electro-optic and electrostrictive properties of the orthorhombic tartrato-antimonate(III) nitrate KZn[Sb2{(+)-C4H2O6}2]NO3 · 5 H2O (“KZnSbTN”)

1994 ◽  
Vol 209 (1) ◽  
Author(s):  
L. Bohatý ◽  
R. Fröhlich
Keyword(s):  
Crystal Structure ◽  
Crystal Growth ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
Title Compound ◽  
X Ray Diffraction ◽  
X Ray ◽  
Electro Optic ◽  
Electrostrictive Properties

AbstractKZnSbTN is an example from the large acentric double salt-like family of tartrato-antimonates. Its crystal structure was determined from single-crystal X-ray diffraction data (orthorhombic,Single crystals of the title compound of up to 4×4×6 cm

Notizen: Zur Kristallstruktur von SrPbO3 / The Crystal Structure of SrPbO3

1975 ◽  
Vol 30 (3-4) ◽  
pp. 277-278 ◽  
Author(s):  
Hans-L. Keller ◽  
Karl-H. Meier ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Pressure Synthesis ◽  
Group D

Single crystals of SrPbO3 could be prepared by oxygen-high-pressure-synthesis (PO2 > 3500 at, t = 450°C). Single crystal X-ray diffraction data confirm the space group D2h16-Pnma. SrPbO3 belongs to the orthorhombic distorted Perowskit type with a = 5.964, b = 8.320, c = 5.860 Å. The atomic positions were refined.

Single crystals of the filled Ti2N-type η-phase Ti3Zn3O x (x = 1.07 and 1.23) prepared using a Bi flux

2018 ◽  
Vol 74 (8) ◽  
pp. 917-922
Author(s):  
Hisanori Yamane ◽  
Keita Hiraka
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Cross Section ◽  
Electron Probe ◽  
Structure Type ◽  
Lattice Parameter ◽  
Chemical Formula ◽  
X Ray Diffraction ◽  
X Ray ◽  
Electron Probe Microanalyzer

Single crystals of the filled Ti2Ni-type Ti3Zn3O x η-phase (cubic, space group Fd\overline{3}m) having {111} facets were obtained by heating Ti, Zn and ZnO with a Bi flux. The lattice parameter of a single crystal prepared at 800°C was 11.4990 (2) Å, which is close to that of Ti3Zn3O∼0.5 (a = 11.502 Å), as reported by Rogl & Nowotny [Monatsh. Chem. (1977), 108, 1167–1180]. The occupancies of the O1 (16c) and O2 (8a) sites were 1 and 0.071 (12), respectively, and the composition of the crystal was determined to be Ti3Zn3O1.04. A single crystal from the sample prepared at 650°C had the same structure type, with a lattice parameter of 11.5286 (2) Å. However, O atoms were situated at a new 32e site in addition to the original 16c and 8a sites, and the Zn-atom positions were split in accordance with the new O-atom site. The chemical formula Ti3Zn3O1.27 determined by X-ray diffraction occupancy refinement agreed with the chemical composition obtained for the cross section of the single crystal determined with an electron probe microanalyzer.

Single-crystal x-ray diffraction structures of covalent organic frameworks

Science ◽  
2018 ◽  
Vol 361 (6397) ◽  
pp. 48-52 ◽  
Author(s):  
Tianqiong Ma ◽  
Eugene A. Kapustin ◽  
Shawn X. Yin ◽  
Lin Liang ◽  
Zhengyang Zhou ◽  
...  
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
General Procedure ◽  
Three Dimensional ◽  
Electron Diffraction Data ◽  
Covalent Organic Frameworks ◽  
X Ray Diffraction ◽  
X Ray

The crystallization problem is an outstanding challenge in the chemistry of porous covalent organic frameworks (COFs). Their structural characterization has been limited to modeling and solutions based on powder x-ray or electron diffraction data. Single crystals of COFs amenable to x-ray diffraction characterization have not been reported. Here, we developed a general procedure to grow large single crystals of three-dimensional imine-based COFs (COF-300, hydrated form of COF-300, COF-303, LZU-79, and LZU-111). The high quality of the crystals allowed collection of single-crystal x-ray diffraction data of up to 0.83-angstrom resolution, leading to unambiguous solution and precise anisotropic refinement. Characteristics such as degree of interpenetration, arrangement of water guests, the reversed imine connectivity, linker disorder, and uncommon topology were deciphered with atomic precision—aspects impossible to determine without single crystals.

scholarly journals Redetermination of the crystal structure of K[BrF4] from single-crystal X-ray diffraction data

IUCrData ◽  
2018 ◽  
Vol 3 (5) ◽  
Author(s):  
Sergei I. Ivlev ◽  
Florian Kraus
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
Potassium Cation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Square Planar ◽  
Anisotropic Displacement Parameters ◽  
Current Report

Single crystals of K[BrF4], potassium tetrafluoridobromate(III), were grown from a solution of KHF2 in bromine trifluoride. The current report is the first refinement of the crystal structure of K[BrF4] using single-crystal X-ray diffraction data. In comparison with previous refinements from powder data, the fractional coordinates of the F atom were determined with higher precision, and anisotropic displacement parameters were refined for all atoms. The structure contains square-planar [BrF4]− anions. The coordination polyhedron of the potassium cation is a square antiprism.

scholarly journals Development and synthesis of orthophosphate single crystals of YPO4 and LuP4 activated with Er3+

2021 ◽  
Vol 2103 (1) ◽  
pp. 012072
Author(s):  
E A Silantieva ◽  
M V Zamoryanskaya ◽  
B E Burakov
Keyword(s):  
Optical Microscopy ◽  
Single Crystals ◽  
Electron Probe Microanalysis ◽  
Electron Probe ◽  
X Ray Diffraction ◽  
Slow Cooling ◽  
X Ray

Abstract Crystals of xenotime-structured phosphates doped with erbium had been grown from molybdate flux at a temperature 1220 ° C followed by slow cooling. The crystals synthesized had been studied using X-ray diffraction and electron probe microanalysis in combination with optical microscopy and luminescence studies.

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