Crystal structure and chemistry of natural kutinaite from Černý Důl, Krkonoše, Czech Republic

2015 ◽  
Vol 79 (5) ◽  
pp. 1099-1109 ◽  
Author(s):  
Luca Bindi ◽  
Emil Makovicky
Keyword(s):  
Crystal Structure ◽  
Czech Republic ◽  
Metal Contacts ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Metal Metal ◽  
Crystal Structure And Chemistry

AbstractWe have characterized the crystal structure of natural kutinaite, a rare mineral from the ores of Černý Důl, Czech Republic, by single-crystal X-ray diffraction and chemical analysis. We found that the structure of natural kutinaite is not identical to that of synthetic Cu14Ag6As7, previously reported to be cubic, space group Pm3m. Although topologically similar, the structure of natural kutinaite is indeed tetragonal, space group P4/mmm, with cell parameters: a = 11.789(2), c = 11.766(2) Å, V = 1635.5(4) Å3 and Z = 4. Electron microprobe analyses pointed to the (K,Tl)0.25Cu14Ag6As6.75 stoichiometry (Z = 4), or (K, Tl)Cu56Ag24As27 with Z = 16. The crystal structure of an untwinned crystal has been refined to R1 = 2.61%. It consists of clusters of eight edge-sharing tetrahedra of Cu, which alternate in a 3D chess-board manner with octahedral clusters of six Ag atoms. The latter are surrounded by triangularly coordinated copper in eight faces of a cuboctahedron. The last structure components are large cavities containing partly occupied (K,Tl) sites, coordinated by 18 Ag and As ligands. The structure is full of direct metal-metal contacts although As plays the role of anion, associating especially with copper.

scholarly journals Crystal Chemistry and High-Temperature Behaviour of Ammonium Phases NH4MgCl3·6H2O and (NH4)2Fe3+Cl5·H2O from the Burned Dumps of the Chelyabinsk Coal Basin

Minerals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 486 ◽  
Author(s):  
Andrey A. Zolotarev ◽  
Elena S. Zhitova ◽  
Maria G. Krzhizhanovskaya ◽  
Mikhail A. Rassomakhin ◽  
Vladimir V. Shilovskikh ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Coal Basin ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Mineral Phases

The technogenic mineral phases NH4MgCl3·6H2O and (NH4)2Fe3+Cl5·H2O from the burned dumps of the Chelyabinsk coal basin have been investigated by single-crystal X-ray diffraction, scanning electron microscopy and high-temperature powder X-ray diffraction. The NH4MgCl3·6H2O phase is monoclinic, space group C2/c, unit cell parameters a = 9.3091(9), b = 9.5353(7), c = 13.2941(12) Å, β = 90.089(8)° and V = 1180.05(18) Å3. The crystal structure of NH4MgCl3·6H2O was refined to R1 = 0.078 (wR2 = 0.185) on the basis of 1678 unique reflections. The (NH4)2Fe3+Cl5·H2O phase is orthorhombic, space group Pnma, unit cell parameters a = 13.725(2), b = 9.9365(16), c = 7.0370(11) Å and V = 959.7(3) Å3. The crystal structure of (NH4)2Fe3+Cl5·H2O was refined to R1 = 0.023 (wR2 = 0.066) on the basis of 2256 unique reflections. NH4MgCl3·6H2O is stable up to 90 °C and then transforms to the less hydrated phase isotypic to β-Rb(MnCl3)(H2O)2 (i.e., NH4MgCl3·2H2O), the latter phase being stable up to 150 °C. (NH4)2Fe3+Cl5·H2O is stable up to 120 °C and then transforms to an X-ray amorphous phase. Hydrogen bonds provide an important linkage between the main structural units and play the key role in determining structural stability and physical properties of the studied phases. The mineral phases NH4MgCl3·6H2O and (NH4)2Fe3+Cl5·H2O are isostructural with natural minerals novograblenovite and kremersite, respectively.

About the crystal structure of La1−xSrxCoO3−δ (0≤x≤0.6)

1996 ◽  
Vol 11 (1) ◽  
pp. 31-34 ◽  
Author(s):  
Nicole M. L. N. P. Closset ◽  
René H. E. van Doorn ◽  
Henk Kruidhof ◽  
Jaap Boeijsma
Keyword(s):  
Crystal Structure ◽  
Unit Cell Parameter ◽  
Cell Parameter ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

The crystal structure of La1−xSrxCoO3−δ (0≤x≤0.6) has been studied, using powder X-Ray diffraction. The crystal structure shows a transition from rhombohedral distorted perovskite for LaCoO3−δ into cubic perovskite for La0.4Sr0.6CoO3−δ. The cubic unit cell parameter is ac=3.8342(1) Å for La0.4Sr0.6CoO3−δ, the space group probably being Pm3m. Using a hexagonal setting, the cell parameters for La0.5Sr0.5CoO3−δ, are a=5.4300(3) Å, c=13.2516(10) Å; a=5.4375(1) Å, c=13.2313(4) Å for La0.6Sr0.4CoO3−δ; a=5.4437(1) Å, c=13.2085(5) Å for La0.7Sr0.3CoO3−δ; a=5.4497(2) Å, c=13.1781(6) Å for La0.8Sr0.2CoO3−δ and a=5.4445(2) Å, c=13.0936(6) Å for LaCoO3−δ with the space group probably being R3c.

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 New data on gersdorffite and associated minerals from the Peloritani Mountains (Sicily, Italy)

2021 ◽  
Vol 33 (6) ◽  
pp. 717-726
Author(s):  
Daniela Mauro ◽  
Cristian Biagioni ◽  
Federica Zaccarini
Keyword(s):  
Crystal Structure ◽  
Microprobe Analysis ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Quartz Veins ◽  
Group I

Abstract. Gersdorffite, ideally NiAsS, and associated minerals from Contrada Zillì (Peloritani Mountains, Sicily, Italy) have been characterized through electron microprobe analysis and X-ray diffraction. Primary minerals, hosted in quartz veins, are represented by gersdorffite, tetrahedrite-(Fe), and chalcopyrite with minor pyrite and galena. Rare aikinite inclusions were observed in tetrahedrite-(Fe) and chalcopyrite. Gersdorffite occurs as euhedral to subhedral crystals, up to 1 mm in size, with (Sb,Bi)-enriched cores and (Fe,As)-enriched rims. Its chemical composition is (Ni0.79−0.95Fe0.18−0.04Co0.04−0.01)(As0.90−1.03Sb0.10−0.00Bi0.02−0.00)S0.98−0.92. It crystallizes in the space group P213, with unit-cell parameters a=5.6968(7) Å, V=184.88(7) Å3, and Z=4, and its crystal structure was refined down to R1= 0.035. Associated tetrahedrite-(Fe) has chemical formula (Cu5.79Ag0.07)Σ5.86(Cu3.96Fe1.59Zn0.45)Σ6.00(Sb3.95As0.17Bi0.03)Σ4.15S13.06, with unit-cell parameters a= 10.3815(10) Å, V=1118.9(3) Å3, and space group I-43m. Its crystal structure was refined to R1=0.027. Textural and crystallographic data suggest a polyphasic crystallization of gersdorffite under low-temperature conditions.

Kaliumlithiumsulfid, KLiS: Das erste Interalkalimetallsulfid / Potassium Lithium Sulphide, KLiS: The First Inter Alkaline Metal Sulphide

1985 ◽  
Vol 40 (6) ◽  
pp. 733-735 ◽  
Author(s):  
Horst Sabrowsky ◽  
Alfred Thimm ◽  
Petra Mertens
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Alkaline Metal ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Metal Sulphide ◽  
Cell Parameters ◽  
Yellow Compound

Abstract The compound KLiS has been prepared and its crystal structure is determined by X-ray diffraction techniques. The hygroscopic, yellow compound crystallizes in the tetragonal space group P4/nmm (Z = 2) with the cell parameters a - 431.79(4), c = 696.20(9) pm. The structure was solved from 2100 counter reflections (356 symmetry independent reflections) through a Patterson synthesis and refinement by Fourier syntheses to a least squares residue of 0.026. The structure is characterized by c-centered squares of lithium layers interspersed by anti-parallel ordered K-S-pairs forming an anti-PbFCl-type geometry.

Molecular and crystal structure of a copper(II) complex of sildenafil

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Akhmatkhodja N. Yunuskhodjayev ◽  
Shokhista F. Iskandarova ◽  
Vahobjon Kh. Sabirov
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Piperazine Ring ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Abstract The crystal structure of a copper(II) complex of protonated sildenafil, CuCl3C22H31N6O4S⋅2H2O was studied by single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P21/n with the unit cell parameters a = 15.4292(2), b = 9.06735(12), c = 21.1752(2) Å, V = 2945.48(7) Å3, Z = 4. The Cu atom is coordinated by the sildenafil ligand via the N2 atom of the pyrazolopyrimidine ring and by three chloride anions. Sildenafil is protonated at the methylated N6 atom of the piperazine ring and it is cation ligand with a 1+ charge.

scholarly journals The Crystal Structure of the [Pt(diethylenetriamine)Br]Br Complex

1975 ◽  
Vol 53 (8) ◽  
pp. 1139-1143 ◽  
Author(s):  
Robert Melanson ◽  
Joseph Hubert ◽  
F. D. Rochon
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Thermal Parameters ◽  
Platinum Atom ◽  
Molecular And Crystal Structure ◽  
X Ray Diffraction ◽  
Full Matrix ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

The molecular and crystal structure of the [Pt(dien)Br]Br complex (dien = diethylenetriamine) has been studied by X-ray diffraction. The compound belongs to the orthorhombic Pca21 space group and the cell parameters are: a = 14.211, b = 4.940, c = 13.450 Å, and Z = 4. The refinement of the positional and anisotropic thermal parameters, carried out by full matrix least squares calculations, converged to R = 0.039 and Rw = 0.036.The coordination around the platinum atom is planar. The crystal consists of alternate layers of [Pt(dien)Br]+ cations and Br− ions parallel to the ac plane.

Reactions between Co(II), 1,2-bis(diphenylphosphino)ethane, and NaBH3CN in the presence and absence of CO. The crystal structure of bis(cyanotrihydroborato)tetrakis(N,N-dimethylformamide)cobalt(II)

1988 ◽  
Vol 66 (7) ◽  
pp. 1770-1775 ◽  
Author(s):  
David J. Elliot ◽  
Sanna Haukilahti ◽  
David G. Holah ◽  
Alan N. Hughes ◽  
Stanislaw Maciaszek ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
R Factor

Reactions between Co(II), Diphos, and NaBH3CN lead to Co(BH3CN)2(Diphos)2, 1, or [Co(BH3CN)(Diphos)2]X, 2 (X = ClO4 or BPh4), and, in certain solvents, 2 reacts to produce [Co(CN)(Diphos)2](ClO4). Compound 1 can be reversibly converted to Co(BH3CN)2(DMF)4, 4, via Co(BH3CN)2(Diphos)(DMF). In addition, 1 reacts with CO to form the Co(I) and Co(III) compounds [Co(Diphos)2](CO)]X and [Co(Diphos)2(CN)2]X (X = BH3CN or BPh4). Single crystal X-ray diffraction studies of 4 show that the compound crystallizes in the triclinic space group [Formula: see text], with unit cell parameters a = 7.572(6), b = 9.695(6), c = 9.395(6) Å, α = 81.06(4), β = 68.46(5), γ = 68.19(5)°, V = 595.5 Å3, Z = 1, and dcalcd = 1.202 g cm−3. The structure converged to a conventional R factor of 0.040 for 2841 observations and showed an octahedral arrangement of four O atoms from DMF molecules and two trans N-bound BH3CN groups around the Co(II) center.

Notizen: Die Kristallstruktur von KLiTe / The Crystal Structure of KLiTe

1993 ◽  
Vol 48 (12) ◽  
pp. 1835-1836 ◽  
Author(s):  
Horst Sabrowsky ◽  
Rolf-Dieter Hitzbleck ◽  
Petra Vogt
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
X Ray Diffraction ◽  
Fourier Methods ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

The crystal structure of KLiTe described earlier as a dark grey powder compound has been determined by X-ray diffraction of single crystals. Very hygroscopic KLiTe crystallizes in the tetragonal space group P4/nmm (Z = 2) with the cell parameters a = 483.0(1) and c = 770.4(2) pm. The structure was determined from 211 independent reflections by Patterson and Fourier methods (R = 0.013; wR = 0.013).

Kristallstruktur von RbNaO / Crystal Structure of RbNaO

1985 ◽  
Vol 40 (12) ◽  
pp. 1761-1762 ◽  
Author(s):  
Horst Sabrowsky ◽  
Petra Vogt-Mertens ◽  
Alfred Thimm
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Single Crystals ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Ordered Pairs

Abstract The colourless compound RbNaO has been prepared as described earlier [1 ], but single crystals were not yet available at that time. N ow its crystal structure was determined by X-ray diffraction techniques. The very hygroscopic RbNaO crystallizes in the tetragonal space group P4/nmm (Z = 2) with the cell parameters a - 406.8(1), c = 649.4(1) pm. The structure was solved from 1031 counter reflections (375 symmetry independent reflections) by using differential Fourier syntheses. Refining gives a least squares residue o f 0.086. The structure forms an am/-PbFCl-type geom etry with c-centered squares of sodium interspersed by antiparallel ordered pairs of R b-O

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