Characterizing Challenging Microcrystalline Solids with Solid-State NMR Shift Tensor and Synchrotron X-ray Powder Diffraction Data:  Structural Analysis of Ambuic Acid

2006 ◽  
Vol 128 (5) ◽  
pp. 1547-1552 ◽  
Author(s):  
James K. Harper ◽  
David M. Grant ◽  
Yuegang Zhang ◽  
Peter L. Lee ◽  
Robert Von Dreele
Keyword(s):  
Solid State ◽  
Structural Analysis ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Solid State Nmr ◽  
Powder Diffraction Data ◽  
X Ray

scholarly journals Crystal structures of the triple perovskites Ba2K2Te2O9and Ba2KNaTe2O9, and redetermination of the double perovskite Ba2CaTeO6

2018 ◽  
Vol 74 (7) ◽  
pp. 1006-1009 ◽  
Author(s):  
Matthias Weil
Keyword(s):  
Solid State ◽  
Single Crystals ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Perovskite Structure ◽  
Double Perovskite ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray ◽  
Group Type

Single crystals of Ba2K2Te2O9(dibarium dipotassium nonaoxidoditellurate), (I), Ba2KNaTe2O9(dibarium potassium sodium nonaoxidoditellurate), (II), and Ba2CaTeO6(dibarium calcium hexaoxidotellurate), (III), were obtained from KNO3/KI or KNO3/NaNO3flux syntheses in platinum crucibles for (I) and (II), or porcelain crucibles for (III). (I) and (II) are isotypic and are members of triple perovskites with general formulaA2[12co]A′[12co]B2[6o]B′[6o]O9. They crystallize in the 6H-BaTiO3structure family in space-group typeP63/mmc, with theA,A′,BandB′ sites being occupied by K, Ba, Te and a second Ba in (I), and in (II) by mixed-occupied (Ba/K), Ba, Te and Na sites, respectively. (III) adopts theA2[12co]B′[6o]B′′[6o]O6double perovskite structure in space-group typeFm-3m, with Ba, Ca and Te located on theA,B′ andB′′sites, respectively. The current refinement of (III) is based on single-crystal X-ray data. It confirms the previous refinement from X-ray powder diffraction data [Fuet al.(2008).J. Solid State Chem.181, 2523–2529], but with higher precision.

Powder-diffraction data for several solid solutions with the compositions (CaxSr1−x)CuO2 and (CaxSr1−x)2CuO3

1995 ◽  
Vol 10 (4) ◽  
pp. 296-299 ◽  
Author(s):  
S. T. Misture ◽  
C. Park ◽  
R. L. Snyder ◽  
B. Jobst ◽  
B. Seebacher
Keyword(s):  
High Temperature ◽  
Solid State ◽  
Powder Diffraction ◽  
Solid Solutions ◽  
Diffraction Data ◽  
Solid State Reaction ◽  
High Temperature Superconductors ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Diffraction Patterns

Several compositions of the solid solutions (CaxSr1−x)CuO2 and (CaxSr1−x)2CuO3, both of which are found as minor phases in the high-temperature superconductors, were prepared by solid-state reaction. X-ray powder-diffraction patterns for three compositions of (CaxSr1−x)CuO2 and two for (CaxSr1−x)2CuO3 are presented.

scholarly journals Structural Analysis of a Melaminium Polyphosphate from X-ray Powder Diffraction and Solid-State NMR Data

2005 ◽  
Vol 109 (28) ◽  
pp. 13529-13537 ◽  
Author(s):  
Vladimir Brodski ◽  
René Peschar ◽  
Henk Schenk ◽  
Andreas Brinkmann ◽  
Tom G. Bloemberg ◽  
...  
Keyword(s):  
Solid State ◽  
Structural Analysis ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
X Ray ◽  
Nmr Data

scholarly journals RbCa2Nb3O10from X-ray powder data

2009 ◽  
Vol 65 (6) ◽  
pp. i44-i44 ◽  
Author(s):  
Zhen-Hua Liang ◽  
Kai-Bin Tang ◽  
Qian-Wang Chen ◽  
Hua-Gui Zheng
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Solid State Reaction ◽  
Perovskite Structure ◽  
Three Dimensional ◽  
Rietveld Analysis ◽  
Powder Diffraction Data ◽  
X Ray

Rubidium dicalcium triniobate(V), RbCa2Nb3O10, has been synthesized by solid-state reaction and its crystal structure refined from X-ray powder diffraction data using Rietveld analysis. The compound is a three-layer perovskite Dion–Jacobson phase with the perovskite-like slabs derived by termination of the three-dimensional CaNbO3perovskite structure along theabplane. The rubidium ions (4/mmmsymmetry) are located in the interstitial space.

Crystal structure of new triple molybdate AgMg3Ga(MoO4)5 from Rietveld refinement

2017 ◽  
Vol 32 (4) ◽  
pp. 255-260
Author(s):  
Irina Yu. Kotova ◽  
Aleksandra A. Savina ◽  
Elena G. Khaikina
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Polycrystalline Sample ◽  
Powder Diffraction Data ◽  
Structural Refinement ◽  
X Ray ◽  
Triple Molybdate

A polycrystalline sample of a new triple molybdate AgMg3Ga(MoO4)5 was obtained by solid-state reaction techniques. Structural refinement based on X-ray powder diffraction data showed that the crystal structure is isotypic with NaMg3In(MoO4)5 (sp. gr. P$\bar 1$). In the structure pairs of edge-shared (Mg, Ga)O6,  octahedra are connected by common vertices to form a three-dimensional framework. Large framework cavities involve Ag+ cations. The title compound was found to melt at 1079 K.

X-ray powder diffraction data for Ba2Cu3PrO6.96±0.01

1995 ◽  
Vol 10 (3) ◽  
pp. 207-209 ◽  
Author(s):  
V. E. Lamberti ◽  
M. A. Rodriguez ◽  
A. Navrotsky
Keyword(s):  
Solid State ◽  
Diffraction Pattern ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Solid State Reaction ◽  
Title Compound ◽  
Iodometric Titration ◽  
Powder Diffraction Data ◽  
Orthorhombic Space Group ◽  
X Ray

The X-ray powder diffraction pattern for the title compound is reported in the range 5 ≤ 2θ ≤ 125°. The sample was prepared through solid-state reaction of BaCO3, CuO, and Pr6O11, and characterized with respect to oxygen content through iodometric titration. Refined parameters for the orthorhombic (space group Pmmm) unit cell are a = 3.8587(2) Å; b = 3.9302(1) Å; c= 11.7126(3) Å; a/b = 0.98181(6); a/c = 0.32945(2); b/c = 0.33555(1); Z = 1; Dx = 6.705(2) Mg m−3; V = 177.62(1) Å3; formula wt. = 717.48(16) g mol−1; SS/FOM: F30 = 48(0.005,127).

scholarly journals Structure of Melaminium Dihydrogenpyrophosphate and Its Formation from Melaminium Dihydrogenphosphate Studied with Powder Diffraction Data, Solid-State NMR, and Theoretical Calculations

2004 ◽  
Vol 108 (39) ◽  
pp. 15069-15076 ◽  
Author(s):  
Vladimir Brodski ◽  
René Peschar ◽  
Henk Schenk ◽  
Andreas Brinkmann ◽  
Ernst R. H. van Eck ◽  
...  
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Solid State Nmr ◽  
Theoretical Calculations ◽  
Powder Diffraction Data

Nimustine hydrochloride: the first crystal structure determination of a 2-chloroethyl-N-nitrosourea hydrochloride derivative by X-ray powder diffraction and solid-state NMR

2012 ◽  
Vol 68 (3) ◽  
pp. o144-o148 ◽  
Author(s):  
Sándor L. Bekö ◽  
David Urmann ◽  
Andrea Lakatos ◽  
Clemens Glaubitz ◽  
Martin U. Schmidt
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Pyrimidine Ring ◽  
Powder Diffraction Data ◽  
Cytostatic Agent ◽  
X Ray ◽  
Nimustine Hydrochloride

Nimustine hydrochloride [systematic name: 4-amino-5-({[N-(2-chloroethyl)-N-nitrosocarbamoyl]amino}methyl)-2-methylpyrimidin-1-ium chloride], C9H14ClN6O2+·Cl−, is a prodrug of CENU (chloroethylnitrosourea) and is used as a cytostatic agent in cancer therapy. Its crystal structure was determined from laboratory X-ray powder diffraction data. The protonation at an N atom of the pyrimidine ring was established by solid-state NMR spectroscopy.

Refinement of Structural Parameters for Polycrystalline CdSb2O6: A Comparison of Two Methods

1988 ◽  
Vol 3 (4) ◽  
pp. 219-221 ◽  
Author(s):  
A. Castro ◽  
I. Rasines ◽  
M.C. Sánchez-Martos ◽  
P. García-Casado
Keyword(s):  
Solid State ◽  
Least Squares ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Solid State Reaction ◽  
Structural Parameters ◽  
Optimization Technique ◽  
Powder Diffraction Data ◽  
Crystalline Powder ◽  
X Ray

AbstractTrigonal CdSb2O6, prepared as a very crystalline powder by solid state reaction of CdO and Sb2O3, is isostructural with PbSb2O6 Space Group (S.G.) P31m (162), with a = 5.2399(2), c = 4.8045(4) Å, Z = 1 and Dc = 6.57 Mg.m−3. For the refinement of structural parameters from X-ray powder diffraction data two different methods have been employed and compared, both leading to very similar results. The refinements converged to RI = 0.025 using 35 intensities in the incremental optimization technique and to RF = 0.038, RW = 0.033 from 161 reflections in the least-squares refinement.

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