Synthesis and crystal structure of Co2(OH)2CO3 by Rietveld method

2010 ◽  
Vol 25 (S1) ◽  
pp. S7-S10 ◽  
Author(s):  
Shunli Wang ◽  
Guanglie Lü ◽  
Weihua Tang
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Rietveld Method ◽  
Cobalt Hydroxide ◽  
Site Symmetry ◽  
Powder Diffraction Data ◽  
Monoclinic System ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Oxygen Atoms

A new cobalt hydroxide carbonate Co2(OH)2CO3 was successfully synthesized by a hydrothermal method. The compound is isomorphous with malachite [Cu2(OH)2CO3] and crystallizes in a monoclinic system [space group P21/a (No. 14); a=9.448(5) Å, b=12.186(9) Å, c=3.188(4) Å, β=98.593°, V=367.143(9) Å3, Z=4, and Dc=3.786(9) g/cm3]. Crystal structure of Co2(OH)2CO3 was refined by the Rietveld method with RP=4.3%, RWP=5.7%, Rexp=5.1%, RB=1.74%, and S=1.117 on the basis of the X-ray powder diffraction data. The crystal structure of Co2(OH)2CO3 obtained by the Rietveld refinement shows that all species Co2+, CO32−, and OH− ions occupy C1 site symmetry. Two crystallographically different Co2+ and OH− ions and one type CO32− ion exist in the lattice. Co(1) is coordinated to two oxygen atoms from CO32− ions and two OH− ions; Co(2) is coordinated to two oxygen atoms from CO32− ions and four OH− ions, thus forming a distorted octahedron with (4+2) coordination.

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.

Powder diffraction data of two tricydic diazonia diiodide salts used in silver iodide solid electrolytes

1993 ◽  
Vol 8 (3) ◽  
pp. 175-179
Author(s):  
J. Estienne ◽  
O. Cerclier ◽  
J. J. Rosenberg
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Silver Iodide ◽  
Solid Electrolytes ◽  
Rietveld Method ◽  
Powder Diffraction Data ◽  
Organic Salts ◽  
X Ray ◽  
Structure Determinations

Indexed X-ray powder diffraction data are reported for two organic salts with carbon rings having two quaternary nitrogens: diazonia-6,9 dispiro [5.2.5.2] hexadecane and diazonia-6,9 dispiro [5.2.5.3] heptadecane diiodides. For these compounds, which give solid electrolytes when associated with AgI, powder diffraction diagrams calculated by the Rietveld method from single crystal structure determinations are presented and are compared to the experimental diffraction data.

Cristobalite-Related Phases in the NaAlO2–NaAlSiO4 System. II. A Commensurately Modulated Cubic Structure

1998 ◽  
Vol 54 (5) ◽  
pp. 547-557 ◽  
Author(s):  
R. L. Withers ◽  
J. G. Thompson ◽  
A. Melnitchenko ◽  
S. R. Palethorpe
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Powder Diffraction Data ◽  
Tetrahedral Framework ◽  
X Ray ◽  
Sodium Aluminosilicate ◽  
Vacancy Ordering ◽  
Cubic Structure

The crystal structure of a new cubic cristobalite-related sodium aluminosilicate Na1.45Al1.45Si0.55O4 [P213, a = 14.553 (1) Å] has been modelled using a modulation wave approach and the model tested against X-ray powder diffraction data using the Rietveld method. Owing to there being 64 independent positional parameters and eight independent Na sites, refinement of the tetrahedral framework atom positions and Na occupancies was not possible. The framework was modelled successfully in terms of q 1 = 1\over 4〈020〉_p^*-type (p = parent) modulation waves with the requirement that the MO4 (M = Al0.725Si0.275) tetrahedra be as close to regular as possible. Na/vacancy ordering was modelled successfully in terms of q 2 = 1\over 4〈220〉_p^* modulation waves. Only the Na-atom positions were refined. The significance of this unique modulated cubic cristobalite-related structure and the possible insight it provides to understanding β-cristobalite are discussed.

scholarly journals Synthesis and crystal structure of the quaternary semiconductor Cu2NiGeS4, a new stannite-type compound

2019 ◽  
Vol 65 (4 Jul-Aug) ◽  
pp. 355 ◽  
Author(s):  
G. E. Delgado ◽  
And V. Sagredo
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Quaternary Compound ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Cell Parameters

The crystal structure of the quaternary compound Cu2NiGeS4, belonging to the system I2-II-IV-VI4, was characterized by Rietveld refinement using X-ray powder diffraction data. This material crystallize with a stannite structure in the tetragonal space group I2m (Nº 121), Z = 2, unit cell parameters a = 5.3384(1) Å, c = 10.5732(3) Å, V = 301.32(3) Å3, acknowledged as a normal valence adamantane-structure.

Synthesis and crystal-structure determination of fibrillar methylammonium trimolybdate hydrate

2007 ◽  
Vol 22 (3) ◽  
pp. 241-245 ◽  
Author(s):  
B. Włodarczyk-Gajda ◽  
A. Rafalska-Łasocha ◽  
W. Łasocha
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Rietveld Method ◽  
Synthesis Method ◽  
Diffraction Method ◽  
Orthorhombic Space Group ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Novel Synthesis

A novel synthesis method of fibrillar trimolybdates with the use of Ag2Mo3O10∙2H2O as a precursor has been used successfully to synthesize methylammonium trimolybdate, (CH3NH3)2Mo3O10∙H2O. The crystal structure of this compound was determined by X-ray powder diffraction method and refined by the Rietveld method. The compound is orthorhombic, space group Pnma (62), with a=11.241(3), b=7.585(1), and c=15.516(4) Å. The redetermined crystal structure of the precursor and the structure of the title compound are compared and discussed.

scholarly journals Synthesis and Crystal Structure of Nb0.84N

2011 ◽  
Vol 66 (1) ◽  
pp. 1-6 ◽  
Author(s):  
Nancy Frenzel ◽  
Elisabeth Irran ◽  
Martin Lerch ◽  
Alexandra Buchsteiner
Keyword(s):  
Crystal Structure ◽  
Rietveld Method ◽  
Structure Refinement ◽  
Close Packing ◽  
Powder Diffraction Data ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Layer Sequence ◽  
Neutron Powder Diffraction Data ◽  
Metal Layers

A new compound of the composition Nb0.84N was prepared by ammonolysis of NbO2 at 1100 °C. The crystal structure refinement was performed by the Rietveld method using X-ray and neutron powder diffraction data. Nb0.84N crystallizes in the trigonal space group R3m (no. 166) with the lattice parameters a = 298.5(2) and c = 2384.3(4) pm. The niobium atoms form a close packing with a layer sequence which can be described by the Jagodzinski symbol hhc. The nitrogen atoms fill all octahedral voids. Along [001] a sequence of two layers of trigonal NbN6 prisms and one layer of NbN6 octahedra is formed. The nitrogen positions are fully occupied, the niobium positions only partially. Nb0.84N is part of a family of crystal structures between the anti-NiAs and the NaCl type consisting of close-packed metal layers with varying stacking sequences

Ab initio determination and Rietveld refinement of the crystal structure of Ni0.50TiO(PO4)

1999 ◽  
Vol 14 (1) ◽  
pp. 10-15 ◽  
Author(s):  
P. Gravereau ◽  
J. P. Chaminade ◽  
B. Manoun ◽  
S. Krimi ◽  
A. El Jazouli
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Heavy Atom ◽  
Monoclinic Space Group ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Heavy Atom Method

The structure of the oxyphosphate Ni0.50TiO(PO4) has been determined ab initio from conventional X-ray powder diffraction data by the “heavy atom” method. The cell is monoclinic (space group P21/c, Z=4) with a=7.3830(5) Å, b=7.3226(5) Å, c=7.3444(5) Å, and β=120.233(6)°. Refinement of 46 parameters by the Rietveld method, using 645 reflexions, leads to cRwp=0.152, cRp=0.120, and RB=0.043. The structure of Ni0.50TiO(PO4) can be described as a TiOPO4 framework constituted by chains of tilted corner-sharing TiO6 octahedra running parallel to the c axis, crosslinked by phosphate tetrahedra and in which one-half of octahedral cavities created are occupied by Ni atoms. Ti atoms are displaced from the center of octahedra units in alternating long (2.231) and short (1.703 Å) Ti–O bonds along chains.

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