scholarly journals Crystal Structure of Kristiansenite from Szklarska Poręba, Southwestern Poland

Minerals ◽  
2018 ◽  
Vol 8 (12) ◽  
pp. 584 ◽  
Author(s):  
R. Evans ◽  
Bożena Gołębiowska ◽  
Lee Groat ◽  
Adam Pieczka
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Late Stage ◽  
Group Symmetry ◽  
Unit Cell Parameters ◽  
Space Group Symmetry ◽  
Cell Parameters ◽  
Single Crystal Study ◽  
Triclinic Structure ◽  
Lower Silesia

Kristiansenite, ideally Ca2ScSn(Si2O7)(Si2O6OH), a rare late-stage hydrothermal Sc-bearing sorosilicate mineral, was found in a gadolinite-fergusonite-type pegmatite of the MI-REE subclass related to the Karkonosze granite, exposed in a quarry at Szklarska Poręba, Lower Silesia, Poland. Kristiansenite occurs in an association with andradite, epidote, allanite-(Ce), titanite, fersmite, scheelite, Sc-bearing columbite-(Fe), a YNbO4 mineral as fergusonite-(Y) or fergusonite-(Y)-beta, silesiaite and wolframite. Single-crystal study of the mineral (R1 of 4.96%), with composition Ca2.00(Sn0.97Sc0.69Fe3+0.17Mn0.05Ti0.04Zr0.03Nb0.02Al0.02Ta0.01)Σ2(Si2O7)[(Si1.98Al0.02)Σ2O6.03(OH)0.97], corroborates its triclinic structure with space group-symmetry C1, Z = 2, and unit-cell parameters a = 10.0304(5), b = 8.4056(4), c = 13.3228(6) Å, α = 90.001(3), β = 109.105(3), γ = 89.997(3)° and V = 1061.40(9) Å3. In the structure of the mineral, the Ca and Si sites are dominantly occupied with Ca and Si, whereas the M1–M4 sites are disordered. The M3 and M4 sites are occupied dominantly by Sn and subordinately Sc, whereas the M1 and M2 sites are occupied dominantly by Sc and subordinately by remaining occupants, including Sn.

Refinement of the crystal structure of sieleckiite and revision of its symmetry

2017 ◽  
Vol 81 (4) ◽  
pp. 917-922
Author(s):  
Peter Elliott
Keyword(s):  
Crystal Structure ◽  
Synchrotron Radiation ◽  
Single Crystal ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Aluminium Phosphate ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Phosphate Mineral

AbstractThe crystal structure of the copper aluminium phosphate mineral sieleckiite, Cu3Al4(PO4)2 (OH)12·2H2O, from the Mt Oxide copper mine, Queensland, Australia was solved from single-crystal X-ray diffraction data utilizing synchrotron radiation. Sieleckiite has monoclinic rather than triclinic symmetry as previously reported and is space group C2/m with unit-cell parameters a = 11.711(2), b = 6.9233(14), c = 9.828(2) Å, β = 92.88(3)°, V = 795.8(3) Å3and Z = 2. The crystal structure, which has been refined to R1 = 0.0456 on the basis of 1186 unique reflections with Fo > 4σF, is a framework of corner-, edge- and face- sharing Cu and Al octahedra and PO4 tetrahedra.

scholarly journals The crystal structure of cyanotrichite

2015 ◽  
Vol 79 (2) ◽  
pp. 321-335 ◽  
Author(s):  
Stuart J. Mills ◽  
Andrew G. Christy ◽  
Fernando Colombo ◽  
Jason R. Price
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Local Structure ◽  
Unit Cell ◽  
Group Symmetry ◽  
Hydrogen Atoms ◽  
Unit Cell Parameters ◽  
Space Group ◽  
Cell Parameters ◽  
Bonding Scheme

AbstractWe report the single-crystal average structure of cyanotrichite, Cu4Al2[SO4](OH)12(H2O)2, from the Maid of Sunshine mine, Arizona, USA. Cyanotrichite crystallizes in space group C2/m, with the unit-cell parameters a = 12.625(3), b = 2.8950(6), c = 10.153(2) Å and β = 92.17(3)o. All non-hydrogen atoms were located and refined to R1 = 0.0394 for all 584 observed reflections [Fo > 4σFo] and 0.0424 for all 622 unique reflections. The cyanotrichite structure consists of a principal building unit of a three-wide [Cu2Al(OH)6] ribbon of edge-sharing Cu and Al polyhedra || b, similar to that found for camerolaite. The ribbons lie in layers || (001) and between these layers, while SO4 tetrahedra and H2O molecules form rods running || b. A hydrogen-bonding scheme is also proposed.A sample of cyanotrichite from the Cap Garonne mine, Le Pradet, France, showed a 4b superstructure with the following unit cell: space group P2/m, a = 12.611(2) Å, b = 11.584(16) = 4 × 2.896(4) Å, c = 10.190(1) Å and β = 92.29(6)o. The supercell could not be refined in detail, but nevertheless imposes constraints on the local structure in that while the space-group symmetry prevents full order of SO4 and H2O in the 4b supercell, it requires that the sequence of species along any given rod is [-SO4-SO4-(H2O)2-(H2O)2-] rather than [-SO4-(H2O)2-SO4-(H2O)2-].

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.

Waimirite-(Y), orthorhombic YF3, a new mineral from the Pitinga mine, Presidente Figueiredo, Amazonas, Brazil and from Jabal Tawlah, Saudi Arabia: description and crystal structure

2015 ◽  
Vol 79 (3) ◽  
pp. 767-780 ◽  
Author(s):  
Daniel Atencio ◽  
Artur C. Bastos Neto ◽  
Vitor P. Pereira ◽  
José T. M. M. Ferron ◽  
M. Hoshino ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Saudi Arabia ◽  
Single Crystal ◽  
Electron Microprobe ◽  
Empirical Formula ◽  
Unit Cell ◽  
New Mineral ◽  
Charge Balance ◽  
Unit Cell Parameters ◽  
Cell Parameters

AbstractWaimirite-(Y) (IMA 2013-108), orthorhombic YF3, occurs associated with halloysite, in hydrothermal veins (up to 30 mm thick) cross-cutting the albite-enriched facies of the A-type Madeira granite (∼1820 Ma), at the Pitinga mine, Presidente Figueiredo Co., Amazonas State, Brazil. Minerals in the granite are 'K-feldspar', albite, quartz, riebeckite, 'biotite', muscovite, cryolite, zircon, polylithionite, cassiterite, pyrochlore-group minerals, 'columbite', thorite, native lead, hematite, galena, fluorite, xenotime-(Y), gagarinite-(Y), fluocerite-(Ce), genthelvite–helvite, topaz, 'illite', kaolinite and 'chlorite'. The mineral occurs as massive aggregates of platy crystals up to ∼1 μm in size. Forms are not determined, but synthetic YF3 displays pinacoids, prisms and bipyramids. Colour: pale pink. Streak: white. Lustre: non-metallic. Transparent to translucent. Density (calc.) = 5.586 g/cm3 using the empirical formula. Waimirite-(Y) is biaxial, mean n = 1.54–1.56. The chemical composition is (average of 24 wavelength dispersive spectroscopy mode electron microprobe analyses, O calculated for charge balance): F 29.27, Ca 0.83, Y 37.25, La 0.19, Ce 0.30, Pr 0.15, Nd 0.65, Sm 0.74, Gd 1.86, Tb 0.78, Dy 8.06, Ho 1.85, Er 6.38, Tm 1.00, Yb 5.52, Lu 0.65, O (2.05), total (97.53) wt.%. The empirical formula (based on 1 cation) is (Y0.69Dy0.08Er0.06Yb0.05Ca0.03Gd0.02Ho0.02Nd0.01Sm0.01Tb0.01Tm0.01Lu0.01)Σ1.00[F2.54〈0.25O0.21]Σ3.00. Orthorhombic, Pnma, a = 6.386(1), b = 6.877(1), c = 4.401(1) Å, V = 193.28(7) Å3, Z = 4 (powder data). Powder X-ray diffraction (XRD) data [d in Å (I) (hkl)]: 3.707 (26) (011), 3.623 (78) (101), 3.438 (99) (020), 3.205 (100) (111), 2.894 (59) (210), 1.937 (33) (131), 1.916 (24) (301), 1.862 (27) (230). The name is for the Waimiri-Atroari Indian people of Roraima and Amazonas. A second occurrence of waimirite-(Y) is described from the hydrothermally altered quartz-rich microgranite at Jabal Tawlah, Saudi Arabia. Electron microprobe analyses gave the empirical formula (Y0.79Dy0.08Er0.05Gd0.03Ho0.02Tb0.01Tm0.01Yb0.01)Σ1.00[F2.85O0.08〈0.07]Σ3.00. The crystal structure was determined with a single crystal from Saudi Arabia. Unit-cell parameters refined from single-crystal XRD data are a = 6.38270(12), b = 6.86727(12), c = 4.39168(8) Å, V = 192.495(6) Å3, Z = 4. The refinement converged to R1 = 0.0173 and wR2 = 0.0388 for 193 independent reflections. Waimirite-(Y) is isomorphous with synthetic SmF3, HoF3 and YbF3. The Y atom forms a 9-coordinated YF9 tricapped trigonal prism in the crystal structure. The substitution of Y for Dy, as well as for other lanthanoids, causes no notable deviations in the crystallographic values, such as unit-cell parameters and interatomic distances, from those of pure YF3.

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.

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.

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.

Crystallographic studies of cobalt arsenates. IV. Crystal parameters of cobalt diarsenate

1970 ◽  
Vol 48 (2) ◽  
pp. 388-389 ◽  
Author(s):  
J. Ozog ◽  
N. Krishnamachari ◽  
C. Calvo
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Cell Parameters ◽  
Triclinic Unit Cell ◽  
Measured Density

The crystal structure of cobalt diarsenate has been shown to be a new member of a series of structures closely related to that of the mineral thortveitite. The triclinic unit cell parameters are: a = 6.55 Å, b = 8.52 Å, c = 4.76 Å, α = 91.0°, β = 104.0°, γ = 91.3°. There are 2 molecules per unit cell with a symmetry Cl or [Formula: see text] and a measured density 5.01 g/cm3. The single crystal patterns show nearly the C2/m symmetry characteristic of the mineral thortveitite and its analogues.

scholarly journals Żabińskiite, ideally Ca(Al0.5Ta0.5)(SiO4)O, a new mineral of the titanite group from the Piława Górna pegmatite, the Góry Sowie Block, southwestern Poland

2017 ◽  
Vol 81 (3) ◽  
pp. 591-610 ◽  
Author(s):  
Adam Pieczka ◽  
Frank C. Hawthorne ◽  
Chi Ma ◽  
George R. Rossman ◽  
Eligiusz Szełęg ◽  
...  
Keyword(s):  
Group Symmetry ◽  
New Mineral ◽  
Synthetic Material ◽  
Unit Cell Parameters ◽  
Calculated Density ◽  
Triclinic Space Group ◽  
Cell Parameters ◽  
Mohs Hardness ◽  
Sw Poland ◽  
Lower Silesia

AbstractŻabińskiite, ideally Ca(Al0.5Ta0.5)(SiO4)O, was found in a Variscan granitic pegmatite at Piława Górna, Lower Silesia, SW Poland. The mineral occurs along with (Al,Ta,Nb)- and (Al,F)-bearing titanites, a pyrochlore-supergroupmineral and a K-mica in compositionally inhomogeneous aggregates, ∼120 μm × 70 μm in size, in a fractured crystal of zircon intergrown with polycrase-(Y) and euxenite-(Y). Żabińskiite is transparent, brittle, brownish, with a white streak, vitreous lustre and a Mohs hardness of ∼5. The calculated density for the refined crystal is equal to 3.897 g cm–3, but depends strongly on composition. The mineral is non-pleochroic, biaxial (–), with mean refractive indices ≥1.89. The (Al,Ta,Nb)-richest żabińskiite crystal,(Ca0.980Na0.015)∑=0.995(Al0.340Fe3+0.029Ti0.298V0.001Zr0.001Sn0.005Ta0.251Nb0.081)∑=1.005[(Si0.988Al0.012)O4.946F0.047(OH)0.007)∑=5.000];60.7 mol.% Ca[Al0.5(Ta,Nb)0.5](SiO4)O; is close in composition to previously described synthetic material. Żabińskiite is triclinic (space group symmetry A1) and has unit-cell parameters a = 7.031(2) Å, b = 8.692(2) Å,c = 6.561(2) Å, α = 89.712(11)°, β = 113.830(13)°, γ = 90.352(12)° and V = 366.77 (11) Å3. It is isostructural with triclinic titanite and bond-topologically identical with titanite and other minerals of the titanite group.Żabińskiite crystallized along with (Al,Ta,Nb)-bearing titanites at increasing Ti and Nb, and decreasing Ta activities, almost coevally with polycrase-(Y) and euxenite-(Y) from Ca-contaminated fluxed melts or early hydrothermal fluids.

Synthesis, vibrational spectra and single-crystal structure determination of lithium tricyanomethanide Li[C(CN)3]

2018 ◽  
Vol 73 (3-4) ◽  
pp. 225-229
Author(s):  
Olaf Reckeweg ◽  
Maurice Conrad ◽  
Armin Schulz ◽  
Francis J. DiSalvo ◽  
Thomas Schleid
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Vibrational Spectra ◽  
Structure Determination ◽  
Metathesis Reaction ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Cell Parameters ◽  
Related Compounds

AbstractThe long-elusive structure of lithium tricyanomethanide Li[C(CN)3] has been determined on the basis of material synthesized via a metathesis reaction of Ag[C(CN)3] with LiCl in water driven by AgCl precipitation and subsequently recrystallization from methanol. Li[C(CN)3] crystallizes in the non-centrosymmetric orthorhombic space groupIma2 with the unit-cell parametersa=751.06(4),b=1059.75(6) andc=563.27(3) pm adopting a unique structure with planar [C(CN)3]−anions exhibiting nearly ideal trigonal planarD3hsymmetry. The Li+cations are coordinated by five independent tricyanomethanide anions forming a distorted square pyramid with Li–N distances between 202 and 249 pm. The vibrational frequencies were also determined and along with other properties of Li[C(CN)3] compared with those of related compounds.

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