Search results for "rietveld refinement"

Rietveld Refinement of Tetragonal V4+–ZrO2 Solid Solutions Obtained from Gels by X-ray Powder Diffraction

2002

Abstract The crystal structure of three tetragonal V x Zr 1− x O 2 solid solutions, with x =0.025, 0.05, and 0.075, prepared by heating dried gel precursors at 450°C in air atmosphere, have been determined by Rietveld refinement on the basis of powder X-ray powder diffractometer data. They contain V 4+ cations surrounded by eight oxygens, four at a distance between 2.079 and 2.093 A and another four at longer distances between 2.369 and 2.348 A. The estimation of the crystal average oxygen position from the X-ray lattice parameter of V x Zr 1− x O 2 conform with the relationship proposed by Howard et al. ( J. Am. Ceram. Soc. 81, 241 (1998)).

Structural and conductivity studies in LiFeP 2 O 7 , LiScP 2 O 7 , and NaScP 2 O 7

2000

Structural studies of LiScP2O7 by Rietveld refinement confirm that this material is isostructural with LiFeP2O7 studied previously. However, NaScP2O7 shows a structure different from the structural types of the basic group of NaIMIIIP2O7 known thus far. Systematic ranges for the six structural types of AIMIIIP2O7 are presented in terms of ion radii sums and ratios. The framework of LiMP2O7 (M=Sc, Fe) has rather wide tunnels running along the crystallographic c-axis. This feature has determined our interest to check the ion conductivity in AIMIIIP2O7 (A=Li, Na; M=Sc, Fe). The bulk conductivity, however, is low in these compounds, 10−6–10−7 S/cm at 300 °C, as determined by impedance spectrosc…

Phase analysis and oxygen strorage capacity of ceria-lanthana-based TWC promoters prepared by sol-gel routes

2002

Ceria–lanthana-based promoters of three-way catalysts are synthesized by two different sol–gel routes, involving nitrate precursors. The oxygen uptake ability of these compounds is measured by O2 chemisorption. The specific surface area is determined by N2 adsorption (BET). X-ray diffraction data are analyzed by Rietveld refinement, demonstrating that lanthanum forms solid solution with CeO2; its total amount in ceria depends on the competitive formation of La–Al mixed oxides and on the synthetic method. The O2 uptake ability is essentially determined by the La content in the ceria–lanthana solid solution, while it is independent on the surface area and on the CeO2 particle size. The O2 upt…

Template induced crystallization of biominerals on self-assembled monolayers of alkylthiols

1998

Abstract We have studied the templated crystallization of the three polymorphs of calcium carbonate on self-assembled monolayers of ω -substituted alkylthiols on gold surfaces. Our interest has been to model biomineralization processes by examining the effect of structured organic templates on heterogeneous nucleation at the inorganic–organic interphase. The crystallization of the three polymorphs was carried out from solution at two different temperatures. The crystals that were formed on the surface were examined using scanning electron microscopy. Phase quantification was achieved through Rietveld analysis of the X-ray diffraction profiles. This study provides significant clues on factor…

Structural Modifications of Rb<sub>3</sub>RE(PO<sub>4</sub>)<sub>2</sub> Phases (RE = La, Gd, Y)

2001

Cation Distribution in Ferrites with Spinel Structure Measured by Anomalous Powder Diffraction

1998

The Influence of User-Selected Models on the Results of the Rietveld Refinement of the LaOCl Structure

1998

ChemInform Abstract: Crystal Structure and Magnetic Properties of α-Mn(H2PO2)2× H2O.

2010

Abstract The crystal structure of α-Mn(H2PO2)2·H2O has been refined from X-ray powder diffraction data. The cell is monoclinic (space group P21/c, Z − 4) with α = 7.8601(3) A , b = 7.4411(3) A , c = 10.7717(4) A and β = 102.859(2)°. The structure was refined with the Rietveld refinement principles, using as starting model the parameters of the presumably isostructural compound Zn(H2PO2)2·H2O. The structure can be described as being formed by dimeric entities Mn2O2 of edge-sharing manganese octahedra. Each group is linked through Mn-O-P-O-Mn bridges to four other groups, resulting in a three-dimensional network. The thermal variation in the susceptibility shows a sharp peak at T = 6.5 K and …

Powder X-ray diffraction data for potassium silver thiocyanate, AgK(SCN)2 and dipotassium silver thiocyanate, AgK2(SCN)3

2002

Previously unpublished powder X-ray diffraction data for potassium silver thiocyanate, AgK(SCN)2 and dipotassium silver thiocyanate, AgK2(SCN)3 are presented. F30 values for AgK(SCN)2 and AgK2(SCN)3 are 80(0.0075, 50) and 53(0.0089, 63), respectively. The Rietveld refinement of the patterns is also performed. For AgK(SCN)2Rp=6.98, Rwp=11.84, and RBragg=2.9. For AgK2(SCN)3Rp=7.22, Rwp=10.79, and RBragg=5.0.

Discovery of new boron-rich chalcogenides: Orthorhombic B6X (X=S, Se)

2020

The authors thank T. Chauveau (LSPM) for help with Rietveld analysis, A. Jamali (LRCS) for assistance with SEM measurements, and Drs. Y. Tange (SPring-8) and N. Guignot (SOLEIL) for help in synchrotron experiments that were carried out during beamtimes allocated to proposals 2017A1047 & 2018A1121 at SPring-8 and proposal 20170092 at SOLEIL. Ab initio calculations have been performed using Rurik and Arkuda supercomputers. This work was financially supported by the European Union’s Horizon 2020 Research and Innovation Programme under Flintstone2020 project (grant agreement No. 689279). Z.W. thanks the National Science Foundation of China (grant No. 11604159). A.R.O. thanks the Russian Ministr…