The crystal structure of (Ho0.50Ca0.50)MnO3 and its evolution with Cr doping: A Rietveld refinement investigation

2005 ◽  
Vol 20 (1) ◽  
pp. 22-26 ◽  
Author(s):  
A. Martinelli ◽  
M. Ferretti
Keyword(s):  
Crystal Structure ◽  
Single Phase ◽  
Rietveld Method ◽  
Ionic Species ◽  
X Ray ◽  
Jahn Teller ◽  
Bond Valence Sum ◽  
Perovskite Type ◽  
Cr Doping ◽  
Perovskite Type Structure

Single-phase (Ho0.50Ca0.50)MnO3 has been successfully prepared by means of solid state reaction at high temperature. Its crystal structure, as well as those of Cr-doped samples(Ho1−xCax)(Mn1−yCry)O3, has been refined by the Rietveld method, using X-ray powder diffraction data. All the examined compounds crystallize in the Pnma space group with a distorted perovskite-type structure. The distortion of the BO6 octahedra, due to the Jahn–Teller Mn3+ ionic species, decreases with the Cr content. Bond valence sum calculations were carried out using the refined results.

Effect of Cr doping on the structure of (Pr0.55Ca0.45)(Mn1−yCry)O3: A Rietveld refinement study

2004 ◽  
Vol 19 (2) ◽  
pp. 137-140
Author(s):  
A. Martinelli ◽  
M. Ferretti ◽  
C. Castellano
Keyword(s):  
Powder Diffraction ◽  
Rietveld Method ◽  
Structural Data ◽  
Secondary Phases ◽  
X Ray ◽  
Binary Oxides ◽  
Orthorhombic Cell ◽  
Bond Valence Sum ◽  
Perovskite Type ◽  
Cr Doping

(Pr0.55Ca0.45)(Mn1−yCry)O3 (with y=0.00, 0.03, and 0.06) have been prepared by means of a solid state reaction from stoichiometric powder mixtures of binary oxides. X-ray powder diffraction analysis reveals the formation of the perovskite-type compound for the whole considered compositions; no evidence for secondary phases may be detected. The structural refinements have been carried out using X-ray powder diffraction data applying the Rietveld method; the lattice parameters of the orthorhombic cell faintly change with composition. On the contrary the tilting of the octahedra results are strongly dependent on the concentration of Cr in the 4b site. Bond valence sum method has been applied in order to evaluate the possible presence of lattice-induced strains and the amount of Mn4+. Structural data are also reported.

Ion size effect on chemical bonds of the RBa2Cu2.9Zn0.1Oy system

2018 ◽  
Vol 33 (3) ◽  
pp. 209-215
Author(s):  
R. Benredouane ◽  
C. Boudaren
Keyword(s):  
Single Phase ◽  
Rietveld Method ◽  
Solid State Reaction Method ◽  
X Ray ◽  
Bond Angles ◽  
Bond Valence Sum ◽  
Ion Size ◽  
First Time ◽  
Unique Variation ◽  
Strong Curvature

Single-phase polycrystalline samples of RBa2Cu2.9Zn0.1Oy (R = Y, Nd, Gd, Er, and Tm) (ZnR123) were synthesized using the standard solid-state reaction method. They were characterized by X-ray powder diffraction (XRD) and scanning electron microscope. XRD shows that all samples consist essentially of a single phase and retain the orthorhombic structure. The structure of the samples was refined by the Rietveld method with the help of the bond valence sum method. The variation of the lattice parameters and some meaningful bond angles and lengths with the ionic radius are discussed. In these compounds, the variations of the buckling angles Cu2–O(2,3)–Cu2 and Cu2–Cu2–O(2,3) are unique: the bond angles Cu2–O3–Cu2 and Cu2–Cu2–O2 increase, whereas the bond angles Cu2–O2–Cu2 and Cu2–Cu2–O3 decrease. The variation of these bond angles brings about a strong curvature of the Cu2O plane. Furthermore, we have found tree fixed triangles formed by the Cu2, O2, and O3 atoms in addition to another fixed triangle O1–Ba–O1 observed for the first time. BVS of Cu2 atom shows a specific and unique variation compared with other compounds.

scholarly journals Synthesis, Structure and Thermophysical Properties of Phosphates MNi0.5Zr1.5(PO4)3 (M = Mg, Ca, Sr)

2010 ◽  
Vol 12 (3,4) ◽  
pp. 241 ◽  
Author(s):  
M.V. Sukhanov ◽  
I.A. Schelokov ◽  
V.I. Pet'kov ◽  
E.R. Gobechiya ◽  
Yu.K. Kabalov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Heat Capacity ◽  
Thermal Expansion ◽  
High Temperature ◽  
Single Phase ◽  
Rietveld Method ◽  
Type Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Expansion Behavior

<p>New phosphates MNi<sub>0.5</sub>Zr<sub>1.5</sub>(PO<sub>4</sub>)<sub>3</sub> (M = Mg, Ca, Sr) were prepared by the precipitating method.<strong><em> </em></strong>Phosphates were characterized using X-ray powder diffraction, IR-spectroscopy and electron microprobe analyses. The crystal structure of phosphates was refined by the Rietveld method. Phosphates CaNi<sub>0.5</sub>Zr<sub>1.5</sub>(PO<sub>4</sub>)<sub>3</sub> and SrNi<sub>0.5</sub>Zr<sub>1.5</sub>(PO<sub>4</sub>)<sub>3</sub> are shown to have been crystallized in the NaZr<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub>-type structure and the phosphate MgNi<sub>0.5</sub>Zr<sub>1.5</sub>(PO<sub>4</sub>)<sub>3 </sub>was obtained as a single-phase with Sc<sub>2</sub>(WO<sub>4</sub>)<sub>3</sub>-type structure. Heat capacity of phosphate CaNi<sub>0.5</sub>Zr<sub>1.5</sub>(PO<sub>4</sub>)<sub>3</sub> was measured in the range 7 – 650 K and increased monotonically over the entire temperature range studied. Thermal expansion of phosphate CaNi<sub>0.5</sub>Zr<sub>1.5</sub>(PO<sub>4</sub>)<sub>3</sub> was studied in the interval 295-1073 K by the high temperature X-ray diffraction. This phosphate is similar to the best low-expansion ceramics, such as zircon, cordierite and silica glass in thermal expansion behavior.</p>

scholarly journals Получение, структура, диэлектрические и магнитные свойства керамики SrFe-=SUB=-2/3-=/SUB=-W-=SUB=-1/3-=/SUB=-O-=SUB=-3-=/SUB=-

2018 ◽  
Vol 60 (3) ◽  
pp. 510
Author(s):  
А.В. Павленко ◽  
А.В. Турик ◽  
Л.А. Шилкина ◽  
С.П. Кубрин ◽  
Ю.B. Русалев ◽  
...  
Keyword(s):  
Room Temperature ◽  
Single Phase ◽  
Solid Phase ◽  
Ceramic Technology ◽  
Tetragonal Symmetry ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solid Phase Reactions ◽  
Perovskite Type ◽  
Perovskite Type Structure

AbstractPolycrystalline samples of SrFe_2/3W_1/3O_3 (SFWO) ceramic were obtained by solid-phase reactions with subsequent sintering using conventional ceramic technology. X-ray diffraction analysis showed that at room temperature, the SFWO ceramic is single-phase and has a perovskite-type structure with tetragonal symmetry and parameters a = 3.941(9) Å, c = 3.955(6) Å, and c/a = 1.0035. In studying the magnetic properties and the Mössbauer effect in SFWO ceramics, it is found that the material is a ferrimagnet, and the iron ions are only in the valence state of Fe^3+. It is suggested that in the temperature range of T = 150–210°C, a smeared phase transition from a cubic (paraelectric) phase to a tetragonal (ferroelectric) phase takes place in SFWO with decreasing temperature.

Formation of BaPbO3-x and BaPb1/3Bi2/3O3-x from Ba(COO)2⋅0.5H2O and Pb(COO)2 oxalates

MRS Advances ◽  
2020 ◽  
Vol 5 (51) ◽  
pp. 2647-2658
Author(s):  
Barys Korzun ◽  
Alena Fadzeyeva ◽  
Joel Hernandez
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Thermal Decomposition ◽  
Single Phase ◽  
Monoclinic Crystal ◽  
X Ray ◽  
Monoclinic Crystal Structure ◽  
Subsequent Calcination ◽  
Initial Preparation ◽  
Perovskite Type

AbstractThis paper reports a way to obtain BaPbO3-x and BaPb1/3Bi2/3O3-x perovskite-type compounds. The method is based on the initial preparation of Ba(COO)2⋅0.5H2O and Pb(COO)2⋅oxalates, and the subsequent calcination of the equimolar physical mixture of these oxalates until the desired compounds BaPbO3-x and BaPb1/3Bi2/3O3-x are formed. To obtain BaPb1/3Bi2/3O3-x, the oxide Bi2O3 is added to the mixture of oxalates and calcined together with them. The temperature for the formation of BaPbO3-x and BaPb1/3Bi2/3O3-x was estimated to be 850°C. These final compounds prepared by calcination were composed of a single phase and exhibited monoclinic crystal structure. The thermal decomposition of the Pb(COO)2 oxalate and the formation of BaPbO3-x and BaPb1/3Bi2/3O3-x were investigated by X-ray powder diffraction (XRPD) and differential thermal analysis (DTA).

X-ray powder diffraction data of LaNi0.5Ti0.45Co0.05O3, LaNi0.45Co0.05Ti0.5O3, and LaNi0.5Ti0.5O3 perovskites

2021 ◽  
pp. 1-6
Author(s):  
Mariana M. V. M. Souza ◽  
Alex Maza ◽  
Pablo V. Tuza
Keyword(s):  
Crystal Structure ◽  
Rietveld Method ◽  
Pechini Method ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Modified Pechini Method ◽  
Scanning Electron

In the present work, LaNi0.5Ti0.45Co0.05O3, LaNi0.45Co0.05Ti0.5O3, and LaNi0.5Ti0.5O3 perovskites were synthesized by the modified Pechini method. These materials were characterized using X-ray fluorescence, scanning electron microscopy, and powder X-ray diffraction coupled to the Rietveld method. The crystal structure of these materials is orthorhombic, with space group Pbnm (No 62). The unit-cell parameters are a = 5.535(5) Å, b = 5.527(3) Å, c = 7.819(7) Å, V = 239.2(3) Å3, for the LaNi0.5Ti0.45Co0.05O3, a = 5.538(6) Å, b = 5.528(4) Å, c = 7.825(10) Å, V = 239.5(4) Å3, for the LaNi0.45Co0.05Ti0.5O3, and a = 5.540(2) Å, b = 5.5334(15) Å, c = 7.834(3) Å, V = 240.2(1) Å3, for the LaNi0.5Ti0.5O3.

Crystallographic study of ternary ordered skutterudite IrGe1.5Se1.5

2010 ◽  
Vol 25 (3) ◽  
pp. 247-252 ◽  
Author(s):  
F. Laufek ◽  
J. Návrátil
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Crystallographic Data ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Crystallographic Study ◽  
Related Phase ◽  
The Ideal

The crystal structure of skutterudite-related phase IrGe1.5Se1.5 has been refined by the Rietveld method from laboratory X-ray powder diffraction data. Refined crystallographic data for IrGe1.5Se1.5 are a=12.0890(2) Å, c=14.8796(3) Å, V=1883.23(6) Å3, space group R3 (No. 148), Z=24, and Dc=8.87 g/cm3. Its crystal structure can be derived from the ideal skutterudite structure (CoAs3), where Se and Ge atoms are ordered in layers perpendicular to the [111] direction of the original skutterudite cell. Weak distortions of the anion and cation sublattices were also observed.

Crystal structure of potassium tetraperoxomolybdate (VI) K2[Mo(O2)4]

2005 ◽  
Vol 20 (3) ◽  
pp. 203-206 ◽  
Author(s):  
M. Grzywa ◽  
M. Różycka ◽  
W. Łasocha
Keyword(s):  
Crystal Structure ◽  
Low Temperature ◽  
Diffraction Pattern ◽  
Powder Diffraction ◽  
Rietveld Method ◽  
Structure Refinement ◽  
Crystal Structure Refinement ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters

Potassium tetraperoxomolybdate (VI) K2[Mo(O2)4] was prepared, and its X-ray powder diffraction pattern was recorded at low temperature (258 K). The unit cell parameters were refined to a=10.7891(2) Å, α=64.925(3)°, space group R−3c (167), Z=6. The compound is isostructural with potassium tetraperoxotungstate (VI) K2[W(O2)4] (Stomberg, 1988). The sample of K2[Mo(O2)4] was characterized by analytical investigations, and the results of crystal structure refinement by Rietveld method are presented; final RP and RWP are 9.79% and 12.37%, respectively.

Structures of CsEuBr3 and its degradation product Cs2EuBr5·10H2O

2007 ◽  
Vol 63 (2) ◽  
pp. 201-204 ◽  
Author(s):  
Helmut Ehrenberg ◽  
Hartmut Fuess ◽  
Sabine Hesse ◽  
Jörg Zimmermann ◽  
Heinz von Seggern ◽  
...  
Keyword(s):  
Degradation Products ◽  
Water Molecules ◽  
X Ray ◽  
Synchrotron Powder Diffraction ◽  
Prepared Material ◽  
Octahedral Tilting ◽  
Perovskite Type ◽  
Perovskite Type Structure ◽  
The Eu ◽  
Degraded Product

CsEuBr3, caesium europium tribromide, crystallizes in an orthorhombic perovskite-type structure with an a − a − c + octahedral tilting scheme (GdFeO3 type). CsEuBr3 is unstable in air and one of the degradation products was identified as Cs2EuBr5·10H2O by single-crystal X-ray analysis and synchrotron powder diffraction. The Eu3+ ions on twofold rotational axes are coordinated by nine water molecules, and each water O atom is linked to two Br atoms by hydrogen bonds. The tricapped trigonal [EuO9] prisms are separated from each other by infinite {Cs2Br5·H2O} chains; the description Eu(OH2)9Cs2Br5(OH2) might therefore be more appropriate. The oxidation of Eu2+ to Eu3+ during the degradation of CsEuBr3 is further confirmed by changes in the magnetic properties from the as-prepared material into the degraded product.

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