Crystal chemistry of halurgite, Mg4[B8O13(OH)2]2·7H2O, a microporous heterophylloborate mineral

2019 ◽  
Vol 83 (5) ◽  
pp. 723-732 ◽  
Author(s):  
Igor V. Pekov ◽  
Natalia V. Zubkova ◽  
Dmitry A. Ksenofontov ◽  
Nikita V. Chukanov ◽  
Oksana V. Korotchenkova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Rietveld Method ◽  
Type Specimen ◽  
Salt Dome ◽  
Octahedral Complex ◽  
X Ray Diffraction ◽  
Oh Groups ◽  
The North ◽  
Fundamental Building Block ◽  
Three Samples

AbstractThree samples of halurgite were re-examined: two from the Chelkar salt dome in the North Caspian Region, Western Kazakhstan (the type locality and including the type specimen), and one from a new locality in the Satimola salt dome located in the same region. The crystal structure of halurgite has been solved for the first time on the specimen from Chelkar with the empirical formula Mg3.94[B8.03O13.03(OH)1.97]2·7.16H2O; refinement began with single-crystal X-ray diffraction data and was subsequently refined on a powder sample using the Rietveld method (Rp= 0.0232,Rwp= 0.0354 andRobs= 0.0558). The idealised crystal chemical formula of halurgite is Mg4[B8O13(OH)2]2·7H2O. The mineral is monoclinic,P2/c,a= 13.201(2),b= 7.5622(10),c= 13.185(2) Å, β = 91.834(14)°,V= 1315.6(4) Å3andZ= 2. The crystal structure is unique. Eight B polyhedra form a fundamental building block [B8O16(OH)2], which is a six-membered borate ring (built by two pairs of B tetrahedra and two B triangles) with two additional triangular BO2(OH) groups. Each [B8O16(OH)2] ring is linked to six adjacent analogous rings to form a [B8O13(OH)2]∞layer. These layers are connectedviaMgO6and Mg(OH)2(H2O)4octahedra into a microporous heteropolyhedral pseudo-framework. The crystal structure of halurgite can also be described in terms of an approach developed for heterophyllosilicates containing three-layerHOHmodules, whereHOHrefers to an octahedral layerOsandwiched between two heteropolyhedral layersH. In halurgite theHOHmodule consists of two heteropolyhedral (BO3triangles + BO4tetrahedra) borateHlayers [B8O13(OH)2]∞and a central interruptedOlayer composed of MgO6octahedra, whereas a more voluminous Mg(OH)2(H2O)4octahedral complex and additional H2O molecules are located betweenHOHmodules. Halurgite and four related synthetic H-free boratesM2Cd3B16O28andM2Ca3B16O28(M= Rb or Cs) can be considered microporous heterophylloborates.

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.

scholarly journals Ba5(IO6)2: crystal structure evolution from room temperature to 80 K

2021 ◽  
Vol 77 (6) ◽  
pp. 634-637
Author(s):  
David Wenhua Bi ◽  
Priya Ranjan Baral ◽  
Arnaud Magrez
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Structural Transition ◽  
Rietveld Method ◽  
Structural Parameters ◽  
Structure Evolution ◽  
X Ray Diffraction ◽  
Lattice Contraction ◽  
Interatomic Distances ◽  
Crystallographic Axes

The crystal structure of Ba5(IO6)2, pentabarium bis(orthoperiodate), has been re-investigated at room temperature based on single-crystal X-ray diffraction data. In comparison with a previous crystal structure determination by the Rietveld method, an improved precision of the structural parameters was achieved. Additionally, low-temperature measurements allowed the crystal structure evolution to be studied down to 80 K. No evidence of structural transition was found even at the lowest temperature. Upon cooling, the lattice contraction is more pronounced along the b axis. This contraction is found to be inhomogeneous along different crystallographic axes. The interatomic distances between different Ba atoms reduce drastically with lowering temperature, resulting in a closer packing around the IO6 octahedra, which remain largely unaffected.

Fibrous Minerals and Synthetic Fibers

1989 ◽  
Author(s):  
H. Catherine W. Skinner ◽  
Malcolm Ross ◽  
Clifford Frondel
Keyword(s):  
Crystal Structure ◽  
Chemical Composition ◽  
Chemical Properties ◽  
Type Specimen ◽  
Mineral Species ◽  
X Ray Diffraction ◽  
X Ray ◽  
Synthetic Fibers ◽  
Fibrous Minerals ◽  
The Common

A mineral is a naturally occurring, crystalline inorganic compound with a specific chemical composition and crystal structure. Minerals are commonly named to honor a person, to indicate the geographic area where the mineral was discovered, or to highlight some distinctive chemical, crystallographic, or physical characteristic of the substance. Each mineral sample has some obvious properties: color, shape, texture, and perhaps odor or taste. However, to determine the precise composition and crystal structure necessary to accurately identify the species, one or several of the following techniques must be employed: optical, x-ray diffraction, transmission electron microscopy and diffraction, and chemical and spectral analyses. The long history of bestowing names on minerals has provided some confusing legacies. Many mineral names end with the suffix “ite,” although not most of the common species; no standard naming practice has ever been adopted. Occasionally different names have been applied to samples of the same mineral that differ only in color or shape, but are identical to each other in chemical composition and crystal structure. These names, usually of the common rock-forming minerals, are often encountered and are therefore accepted as synonyms or as varieties of bona fide mineral species. The Fibrous Minerals list (Appendix 1) includes synonyms. A formal description of a mineral presents all the physical and chemical properties of the species. In particular, distinctive attributes that might facilitate identification are noted, and usually a chemical analysis of the first or “type” specimen on which the name was originally bestowed is included. As an example, the complete description of the mineral brucite (Mg(OH)2), as it appears in Dana’s System of Mineralogy, is presented as Appendix 3. Note the complexity of this chemically simple species and the range of information available. In the section on Habit (meaning shape or morphology) both acicular and fibrous forms are noted. The fibrous variety, which has the same composition as brucite, is commonly encountered (see Fig. 1.1D) and is known by a separate name, “nemalite.” Tables to assist in the systematic determination of a mineral species are usually based on quantitative measurements of optical properties (using either transmitted or reflected light, as appropriate) or on x-ray diffraction data.

Structure of Carbonated Hydroxyapatite Based on Rietveld Method

2008 ◽  
Vol 368-372 ◽  
pp. 1187-1189
Author(s):  
Xu Ran ◽  
Jun Guo Ran ◽  
Li Gou ◽  
Ji Yong Chen ◽  
Jiao Min Luo
Keyword(s):  
Crystal Structure ◽  
Sintering Temperature ◽  
Rietveld Method ◽  
Rietveld Analysis ◽  
Structure Parameters ◽  
X Ray Diffraction ◽  
Carbonated Hydroxyapatite ◽  
X Ray ◽  
Quantitative Results ◽  
Distortion Index

The crystalline structures of B-type carbonated hydroxyapatite (CHA) powders sintered at 700, 900 and 1100°C, respectively, were studied by Rietveld analysis of powder X-ray diffraction (XRD) data. A series of structure parameters, including lattice parameters (a and c), bond length and the distortion index of PO4 tetrahedron (Dind) were calculated by Rietveld method to characterize the fine structure of CHA. The broadening effect of XRD reflections was separated to calculate the micro-strain and crystalline size. The results showed that CHA become more stable with the increase of sintering temperature, but the CO3 2- is almost lost at temperature of 1100°C. The quantitative results about crystal structure of CHA based on crystalline structure simulated by Rietveld method are obtained.

Redefinition of satimolite

2018 ◽  
Vol 82 (5) ◽  
pp. 1033-1047 ◽  
Author(s):  
Igor V. Pekov ◽  
Natalia V. Zubkova ◽  
Dmitry A. Ksenofontov ◽  
Nikita V. Chukanov ◽  
Vasiliy O. Yapaskurt ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Rietveld Method ◽  
Three Dimensional ◽  
Direct Methods ◽  
Salt Dome ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Cell Parameters ◽  
Octahedral Clusters

ABSTRACTThe borate mineral satimolite, which was first described in 1969 and remained poorly-studied until now, has been re-investigated (electron microprobe analysis, single-crystal and powder X-ray diffraction studies, crystal-structure determination, infrared spectroscopy) and redefined based on the novel data obtained for the holotype material from the Satimola salt dome and a recently found sample from the Chelkar salt dome, both in North Caspian Region, Western Kazakhstan. The revised idealized formula of satimolite is KNa2(Al5Mg2)[B12O18(OH)12](OH)6Cl4·4H2O (Z = 3). The mineral is trigonal, space group R$\bar{3}$m, unit-cell parameters are: a = 15.1431(8), c = 14.4558(14) Å and V = 2870.8(4) Å3 (Satimola) and a = 15.1406(4), c = 14.3794(9) Å and V = 2854.7(2) Å3 (Chelkar). The crystal system and unit-cell parameters are quite different from those reported previously. The crystal structure of the sample from Chelkar was solved based on single-crystal data (direct methods, R = 0.0814) and the structure of the holotype from Satimola was refined on a powder sample by the Rietveld method (Rp = 0.0563, Rwp = 0.0761 and Rall = 0.0667). The structure of satimolite is unique for minerals. It contains 12-membered borate rings [B12O18(OH)12] in which BO3 triangles alternate with BO2(OH)2 tetrahedra sharing common vertices, and octahedral clusters [M7O6(OH)18] with M = Al5Mg2 in the ideal case, with sharing of corners between rings and clusters to form a three-dimensional heteropolyhedral framework. Each borate ring is connected with six octahedral clusters: three under the ring and three over the ring. Large ellipsoidal cages in the framework host Na and K cations, Cl anions and H2O molecules.

X-ray Diffraction Study of the Crystal Structure of the Tl Ternary Chalcogenides Tl2x In2(1−x)Se2, x = 0.2, 0.3,...0.9

1998 ◽  
Vol 54 (4) ◽  
pp. 358-364 ◽  
Author(s):  
K. G. Hatzisymeon ◽  
S. C. Kokkou ◽  
A. N. Anagnostopoulos ◽  
P. I. Rentzeperis
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Rietveld Method ◽  
Direct Methods ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Cell Parameters ◽  
Volume Decrease

A series of thallium ternary chalcogenides with the composition Tl2x In2(1−x)Se2, x = 0.2, 0.3,...0.9, have been studied by X-ray powder and, for some of them, single-crystal diffraction. They are tetragonal, space group I4/mcm, Z = 4, and isostructural with the binary semiconductor TlSe. Their crystal structures have been solved by direct methods and refined by the Rietveld method to a precision which is satisfactorily comparable to single-crystal results. As x is changed from x = 0.2 to x = 0.9 the unit-cell parameters and volume decrease or increase following Kurnakov's law, which is valid for solid solutions. Refined positional parameters of Se, In—Se and Tl—Se bond lengths vary with x also according to the same law. The distribution of In and Tl cations in 4(a) and 4(b) sites depends on the stoichiometry x and the crystals are composed of [In3+Se2]_{\infty}^- chains along the c axis in which InSe4 tetrahedra share edges; the chains are interconnected with Tl+(In+) ions.

Crystal structure and powder X-ray diffraction data for new Tb3CuAl3Ge2 compound

2015 ◽  
Vol 30 (1) ◽  
pp. 63-66 ◽  
Author(s):  
Chao Zeng ◽  
Guoqiang Lin ◽  
Weijing Zeng ◽  
Wei He
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Unit Cell ◽  
Type Structure ◽  
X Ray Diffraction ◽  
Quaternary Compound ◽  
Space Group ◽  
X Ray

The crystal structure of new Tb3CuAl3Ge2 quaternary compound was studied by the Rietveld method from powder X-ray diffraction (XRD) data. The Tb3CuAl3Ge2 compound crystallized in the hexagonal Y3NiAl3Ge2-type structure with space group P-62m (no. 189) and lattice parameters a = 7.0041(2) Å, c = 4.1775(1) Å, V = 177.48 Å3. There is only one formula in each unit cell, Z = 1, and the density of Tb3CuAl3Ge2 is ρx = 7.1696 g cm−3. The reliability factors characterizing the Rietveld refinement results are Rp = 6.43%, Rwp = 8.65%, RB = 4.81%, and RF = 4.09%, respectively. The powder XRD data of Tb3CuAl3Ge2 were presented and the reliability of indexation is F30 = 120.9(0.0073, 34).

scholarly journals On the crystal structure of the ordered vacancy compound Cu3In5Te9

2019 ◽  
Vol 65 (4 Jul-Aug) ◽  
pp. 360 ◽  
Author(s):  
G. E. Delgado ◽  
C. Rincón ◽  
G. Marroquin
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Structural Models ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

The crystal structure of the ordered vacancy compound (OVC) Cu3In5Te9 was analyzed using powder X-ray diffraction data. Several structural models were derived from the structure of the Cu-poor Cu-In-Se compound b-Cu0.39In1.2Se2 by permuting the cations in the available site positions. The refinement of the best model by the Rietveld method in the tetragonal space group P2c (Nº 112), with unit cell parameters a = 6.1852(2) Å, c = 12.3633(9) Å, V = 472.98(4) Å3, led to Rp = 7.1 %, Rwp = 8.5 %, Rexp = 6.4 %, S = 1.3 for 162 independent reflections. This model has the following Wyckoff site atomic distribution: Cu1 in 2e (0,0,0); In1 in 2f (½,½,0), In2 in 2d (0,½,¼); Cu2-In3 in 2b (½,0,¼); in 2a (0,0,¼); Te in 8n (x,y,z).

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>

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