A Novel-Type Microporous Heteropolyhedral Framework in Crystal Structure of the Natural Sulfate Philoxenite

2021 ◽  
Vol 66 (1) ◽  
pp. 60-65
Author(s):  
N. V. Zubkova ◽  
I. V. Pekov ◽  
A. A. Agakhanov ◽  
D. A. Ksenofontov ◽  
D. Yu. Pushcharovsky
Keyword(s):  
Crystal Structure ◽  
Heteropolyhedral Framework

The crystal structure of zigrasite, MgZr(PO4)2(H2O)4, a heteropolyhedral framework structure

2010 ◽  
Vol 74 (3) ◽  
pp. 567-575 ◽  
Author(s):  
F. C. Hawthorne ◽  
W. B. Simmons
Keyword(s):  
Crystal Structure ◽  
Framework Structure ◽  
Heteropolyhedral Framework

AbstractThe crystal structure of zigrasite, ideally MgZr(PO4)2(H2O)4, a 5.3049(2), b 9.3372(4), c 9.6282(5) Å, α 97.348(1)°, β 91.534(1)°, γ 90.512(4)°, V 472.79(5) Å3, Z = 2, triclinic, P1, Dcalc. 2.66 g.cm–3, from the giant 1972 pocket at Newry, Oxford County, Maine, USA, has been solved and refined to R1 3.75% on the basis of 2623 unique reflections (Fo > 4σF). There are two P sites, each of which is solely occupied by P with <P–O> distances of 1.532 and 1.533 Å, respectively. There are two Mg sites, both of which are occupied by Mg and are octahedrally coordinated two O anions and four (H2O) groups with <Mg–O> distances of 2.064 and 2.075 Å, respectively. There is one Zr site, occupied by Zr and octahedrally coordinated by six O anions with a <Zr–O> distance of 2.065 Å . The (ZrO6) octahedron shares corners with six (PO4) tetrahedra, forminga [Zr(PO4)2] sheet parallel to (001). These sheets are stacked in the c direction and linked by (MgO2(H2O)4) octahedra that share O atoms with the (PO4) groups. The structure is formally a heteropolyhedral framework structure, but the linkage is weaker in the c direction, accounting for the marked (001) cleavage.

New arsenate minerals from the Arsenatnaya fumarole, Tolbachik volcano, Kamchatka, Russia. XI. Anatolyite, Na6(Ca,Na)(Mg,Fe3+)3Al(AsO4)6

2019 ◽  
Vol 83 (5) ◽  
pp. 633-638 ◽  
Author(s):  
Igor V. Pekov ◽  
Inna S. Lykova ◽  
Vasiliy O. Yapaskurt ◽  
Dmitry I. Belakovskiy ◽  
Anna G. Turchkova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Chemical Composition ◽  
Electron Microprobe ◽  
New Mineral ◽  
Single Crystal Xrd ◽  
Xrd Pattern ◽  
Potassic Feldspar ◽  
Tolbachik Volcano ◽  
Mohs Hardness ◽  
Heteropolyhedral Framework

AbstractThe new mineral anatolyite Na6(Ca,Na)(Mg,Fe3+)3Al(AsO4)6 was found in the Arsenatnaya fumarole, Tolbachik volcano, Kamchatka, Russia. It is associated with potassic feldspar, hematite, tenorite, cassiterite, johillerite, tilasite, ericlaxmanite, lammerite, arsmirandite, sylvite, halite, aphthitalite, langbeinite, anhydrite, wulffite, krasheninnikovite, fluoborite, pseudobrookite and fluorophlogopite. Anatolyite occurs as aggregates (up to 2 mm across) of rhombohedral–prismatic, equant or slightly elongated along [001] crystals up to 0.2 mm. The mineral is transparent, pale brownish–pinkish, with vitreous lustre. It is brittle, cleavage was not observed and the fracture is uneven. The Mohs’ hardness is ca 4½. Dcalc is 3.872 g cm–3. Anatolyite is optically uniaxial (–), ω = 1.703(4) and ε = 1.675(3). Chemical composition (wt.%, electron microprobe) is: Na2O 16.55, K2O 0.43, CaO 2.49, MgO 5.80, MnO 0.16, CuO 0.69, ZnO 0.55, Al2O3 5.01, Fe2O3 7.94, TiO2 0.18, SnO2 0.17, SiO2 0.04, P2O5 0.55, As2O5 60.75, SO3 0.03, total 101.34. The empirical formula based on 24 O apfu is (Na5.90K0.10)Σ6.00(Ca0.50Na0.13Zn0.08Mn0.03)Σ0.74(Mg1.63Fe3+1.12Al0.15Cu0.10)Σ3.00(Al0.96Ti0.03Sn0.01)Σ1.00(As5.97P0.09Si0.01)Σ6.07O24. Anatolyite is trigonal, R$\bar{3}$c, a = 13.6574(10), c = 18.2349(17) Å, V = 2945.6(4) Å3 and Z = 6. The strongest reflections of the powder XRD pattern [d,Å(I)(hkl)] are: 7.21(33)(012), 4.539(16)(113), 4.347(27)(211), 3.421(20)(220), 3.196(31)(214), 2.981(17)(223), 2.827(100)(125) and 2.589(18)(410). The crystal structure was solved from single-crystal XRD data to R = 4.77%. The structure is based on a 3D heteropolyhedral framework formed by M4O18 clusters [M1 = Al and M2 = (Mg,Fe3+)] linked with AsO4 tetrahedra. (Ca,Na) and Na cations centre A1O6 and A2O8 polyhedra in voids of the framework. Anatolyite is isostructural with yurmarinite. The new mineral is named in honour of the outstanding Russian crystallographer, mineralogist and mathematician Anatoly Kapitonovich Boldyrev (1883–1946).

Structure of calcinaksite KNa[Ca(H2O)][Si4Ol0], the first hydrous member of the litidionite group of silicates with [Si8O20]8−tubes

2014 ◽  
Vol 70 (4) ◽  
pp. 768-775 ◽  
Author(s):  
Sergey M. Aksenov ◽  
Ramiza K. Rastsvetaeva ◽  
Nikita V. Chukanov ◽  
Uwe Kolitsch
Keyword(s):  
Crystal Structure ◽  
Water Molecules ◽  
Alkaline Basalt ◽  
Structure Model ◽  
X Ray Diffraction ◽  
Cell Parameters ◽  
Isotropic Displacement Parameter ◽  
Triclinic Unit Cell ◽  
Related Compounds ◽  
Heteropolyhedral Framework

Calcinaksite, KNa[Ca(H2O)][Si4Ol0], a new natural member of the litidionite group, was found in a calcic xenolith from alkaline basalt of the Bellerberg volcano, Eastern Eifel region, Rhineland–Palatinate, Germany. The crystal structure has been studied based on single-crystal X-ray diffraction data. Triclinic unit-cell parameters are:a= 7.021 (2),b= 8.250 (3),c= 10.145 (2) Å, α = 102.23 (2), β = 100.34 (2), γ = 115.09 (3)°, space group P \bar 1. The structure model was determined by the `charge-flipping' method and refined toR= 0.0527 in anisotropic approximation using 3057I> 3σ(I). Calcinaksite is a hydrous calcium-dominant litidionite-group mineral. The crystal structure of calcinaksite (like other litidionite-group minerals and related compounds) is based on a heteropolyhedral framework and is characterized by the presence of several types of channels. Calcium forms distorted CaO5Ø (Ø = H2O) octahedra while Na forms NaO5square pyramids. Nine-coordinated K atoms are located in a channel extending along [010]. Water molecules occupy a channel running along the [100] direction and are characterized by a rather high equivalent isotropic displacement parameter of 0.053 (2) Å2. In calcinaksite, there are three short distances between the water molecule and oxygen atoms, Ow...O3 [2.844 (5) Å], Ow...O9 [2.736 (4) Å] and Ow...Ow[2.843 (7) Å]. These distances correspond to three hydrogen bonds detected by IR data (the bands at 3340, 3170 and 3540 cm−1).

The crystal structure of Na4(UO2)(CO3)3 and its relationship to schröckingerite

2001 ◽  
Vol 65 (2) ◽  
pp. 297-304 ◽  
Author(s):  
Yaping Li ◽  
S. V. Krivovichev ◽  
P. C. Burns
Keyword(s):  
Crystal Structure ◽  
Czech Republic ◽  
Goodness Of Fit ◽  
Framework Structure ◽  
Space Group ◽  
Carbonate Phase ◽  
Unique Data ◽  
Uranyl Carbonate ◽  
Heteropolyhedral Framework ◽  
Ore District

AbstractCrystals of the compound Na4(UO2)(CO3)3 have been synthesized and the structure has been solved. It is trigonal with a= 9.3417(6), c = 12.824(1) Å, V = 969.2(1) Å3, space group P3̄c1 and Z = 4. The structure was refined on the basis of F2 (wR2 = 4.2%) for all unique data collected using Mo-Kα X-radiation and a CCD-based detector. The final R1 was 2.0%, calculated for 534 unique observed (Fo ≥ 4σF) reflections, and the goodness-of-fit (S) was 0.91. The structure contains a uranyl tricarbonate cluster composed of a uranyl hexagonal bipyramid that shares three equatorial edges with CO3 triangles. The uranyl tricarbonate clusters are connected through NaO6 and NaO5 polyhedra, forming a heteropolyhedral framework structure. This compound may be related to a uranyl carbonate phase with the same composition which has been reported as an alteration phase on the surface of Chernobyl ‘lava’, and as a mineral in the Jachymov ore district, Czech Republic.

Crystal structure and topological features of manganonaujakasite, a mineral with microporous heteropolyhedral framework related to AlPO-25 (ATV)

2019 ◽  
Vol 279 ◽  
pp. 128-132 ◽  
Author(s):  
Sergey M. Aksenov ◽  
Nikita V. Chukanov ◽  
Igor V. Pekov ◽  
Ramiza K. Rastsvetaeva ◽  
Amy E. Hixon
Keyword(s):  
Crystal Structure ◽  
Topological Features ◽  
Heteropolyhedral Framework

Description and crystal structure of nyholmite, a new mineral related to hureaulite, from Broken Hill, New South Wales, Australia

2009 ◽  
Vol 73 (5) ◽  
pp. 723-735 ◽  
Author(s):  
P. Elliott ◽  
P. Turner ◽  
P. Jensen ◽  
U. Kolitsch ◽  
A. Pring
Keyword(s):  
Crystal Structure ◽  
Empirical Formula ◽  
New South ◽  
New South Wales ◽  
New Mineral ◽  
Calculated Density ◽  
Broken Hill ◽  
South Wales ◽  
Mohs Hardness ◽  
Heteropolyhedral Framework

AbstractNyholmite, Cd3Zn2(AsO3OH)2(AsO4)2·4H2O, from the Block 14 Opencut, Broken Hill, New South Wales, Australia, is a new Cd-Zn arsenate species, isostructural with the minerals of the hureaulite group. The mineral occurs in a quartz-garnet-arsenopyrite matrix as white globules, tufted aggregates of fibrous crystals and radiating hemispheres of thin, colourless, bladed crystals. Associated minerals are goldquarryite, lavendulan-sampleite, scorodite-strengite and gypsum. Individual crystals are up to 0.2 mm in length and 0.05 mm across. The mineral is transparent to translucent with a vitreous lustre. It is brittle with an uneven fracture and a white streak. The Mohs hardness is 3–3.5 and the calculated density is 4.23 g cm–3 for the empirical formula. Electron microprobe analyses yielded CdO 34.58, ZnO 9.72, MnO 3.59, CuO 3.39, Al2O3 0.20, CaO 0.16, PbO 0.37, As2O5 34.55, P2O5 6.29 totalling 92.85 wt.%. The empirical formula, based on 20 oxygen atoms, is Ca0.03Pb0.02 Cd2.80Al0.04Zn1.24-Cu0.44Mn0.53[(AsO4)3.13(PO4)0.92]Σ4.05H1.91·3.79H2O. Nyholmite is monoclinic, C2/c, a = 18.062(4) Å, b = 9.341(2) Å, c = 9.844(2) Å, β = 96.17(3)°, V = 1651.2(6) Å3 (single-crystal data, at 123 K). The six strongest lines in the X-ray powder diffraction pattern are [d(Å),I,(hkl)]: 8.985,30,(200); 8.283,85,(110); 6.169,25,(111); 4.878,25,(002); 3.234,100,(2, 420); 3.079,65,(222, 511); 2.976’45’(113). The crystal structure was solved by Patterson methods and refined using 2045 observed reflections to R1(F) = 3.73%. The structure is characterized by a kinked, five-membered chain of edge-sharing Mφ6 (φ = unspecified anion) octahedra, or pentamer, that extends in the a direction. The pentamers link by sharing corners to form a sheet in the (001) plane. Pentamers are also linked, via corner-sharing, by (As,P)O4 groups forming thick slabs in the (001) plane. The slabs link in the c direction by cornersharing between octahedra and tetrahedra to form a dense heteropolyhedral framework. Moderate to weak hydrogen-bonding provides additional linkage between the slabs.

scholarly journals Crystal Chemistry of the Microporous Zirconosilicate Na6Zr3[Si9O27], a Product of High-Temperature Transformation of Catapleiite, and Its Ag-Exchanged Form

Minerals ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 243 ◽  
Author(s):  
Natalia V. Zubkova ◽  
Dmitry A. Ksenofontov ◽  
Nikita V. Chukanov ◽  
Igor V. Pekov ◽  
Anna A. Artamonova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermal Transformation ◽  
Exchange Capacity ◽  
X Ray Diffraction ◽  
X Ray ◽  
Temperature Transformation ◽  
Agno3 Aqueous Solution ◽  
C 30 ◽  
Heteropolyhedral Framework ◽  
Simplified Formula

The crystal structure of the Ag-exchanged form of the zirconosilicate with the simplified formula (Na6-2xCax▯x)Zr3[Si9O27] with x < 1 (the idealized formula Na6Zr3[Si9O27]), a product of thermal transformation of catapleiite, ideally Na2Zr[Si3O9]·2H2O, was studied using single crystal X-ray diffraction data. The crystal structure of Na6Zr3[Si9O27] is based on a heteropolyhedral framework built by nine-membered tetrahedral rings [Si9O27] and isolated [ZrO6] octahedra. This zirconosilicate demonstrates high exchange capacity to Ag (experiment with 1 M AgNO3 aqueous solution, 250 °C, 30 days). Its Ag-exchanged form with the simplified formula (Ag5Ca0.5)Zr3[Si9O27] is characterized by a significant distortion of the heteropolyhedral framework and strongly disordered arrangement of extra-framework cations (Ag) which results in the doubling of a parameter of the hexagonal unit cell [a = 23.3462(3), c = 10.10640(10) Å, V = 4770.45(13) Å3] and space group P63cm. Ag+ cations preferably occupy the sites that are close to the Na sites in Na6Zr3[Si9O27].

Crystal Structure Determination of Glycerol-Containing Lipids from Electron Diffraction Data. Use of Analog Compounds Based upon Configurational Isomers of Cyclopentane-1, 2, 3-TRIOL

1977 ◽  
Vol 35 ◽  
pp. 24-25
Author(s):  
Douglas L. Dorset ◽  
Anthony J. Hancock
Keyword(s):  
Crystal Structure ◽  
Electron Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Crystal Surface ◽  
Coherent Scattering ◽  
Crystal Structure Determination ◽  
Electron Diffraction Data ◽  
Polar Group ◽  
Axis Orientation

Lipids containing long polymethylene chains were among the first compounds subjected to electron diffraction structure analysis. It was only recently realized, however, that various distortions of thin lipid microcrystal plates, e.g. bends, polar group and methyl end plane disorders, etc. (1-3), restrict coherent scattering to the methylene subcell alone, particularly if undistorted molecular layers have well-defined end planes. Thus, ab initio crystal structure determination on a given single uncharacterized natural lipid using electron diffraction data can only hope to identify the subcell packing and the chain axis orientation with respect to the crystal surface. In lipids based on glycerol, for example, conformations of long chains and polar groups about the C-C bonds of this moiety still would remain unknown.One possible means of surmounting this difficulty is to investigate structural analogs of the material of interest in conjunction with the natural compound itself. Suitable analogs to the glycerol lipids are compounds based on the three configurational isomers of cyclopentane-1,2,3-triol shown in Fig. 1, in which three rotameric forms of the natural glycerol derivatives are fixed by the ring structure (4-7).

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