The new mineral novograblenovite, (NH4,K)MgCl3·6H2O from the Tolbachik volcano, Kamchatka, Russia: mineral description and crystal structure

2018 ◽  
Vol 83 (02) ◽  
pp. 223-231 ◽  
Author(s):  
Viktor M. Okrugin ◽  
Sharapat S. Kudaeva ◽  
Oxana V. Karimova ◽  
Olga V. Yakubovich ◽  
Dmitry I. Belakovskiy ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Refinement ◽  
Kamchatka Peninsula ◽  
New Mineral ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters ◽  
Tolbachik Volcano ◽  
Difference Fourier

AbstractThe new mineral novograblenovite, (NH4,K)MgCl3·6H2O, was found on basaltic lava from the 2012–2013 Tolbachik fissure eruption at the Plosky Tolbachik volcano, Kamchatka Peninsula, Russia. It occurs as prismatic, needle-like transparent crystals together with gypsum and halite. Novograblenovite was formed due to the exposure of the host rocks to eruptive gas exhalations enriched in HCl and NH3. Basalt was the source of potassium and magnesium for the mineral formation. Novograblenovite crystallises in the monoclinic space group C2/c, with unit-cell parameters a = 9.2734(3) Å, b = 9.5176(3) Å, c = 13.2439(4) Å, β = 90.187(2)°, V = 1168.91(2) Å3 and Z = 4. The five strongest reflections in the powder X-ray diffraction pattern [dobs, Å (I, %) (h k l)] are: 3.330 (100) (2 2 0), 2.976 (45) ($\bar{1}\; 1\; 4$), 2.353 (29) ($\bar {2}\; 2\; 4$), 3.825 (26) (2 0 2), 1.997 (25) ($\overline {4\; 2} $ 2). The density calculated from the empirical formula and the X-ray data is 1.504 g cm–3. The mineral is biaxial (+) with α = 1.469(2), β = 1.479(2) and γ = 1.496(2) (λ = 589 nm); 2Vmeas. = 80(10)° and 2Vcalc. = 75.7°. The crystal structure (solved and refined using single-crystal X-ray diffraction data, R1 = 0.0423) is based on the perovskite-like network of (NH4,K)Cl6-octahedra sharing chlorine vertices, and comprises [Mg(H2O)6]2+ groups in framework channels. The positions of all independent H atoms were obtained by difference-Fourier techniques and refined isotropically. All oxygen, nitrogen and chlorine atoms are involved in the system of hydrogen bonding, acting as donors or acceptors. The formula resulting from the structure refinement is [(NH4)0.7K0.3]MgCl3·6H2O. The mineral is named after Prokopiy Trifonovich Novograblenov, one of the researchers of Kamchatka Peninsula, a teacher, naturalist, geographer and geologist.

Arrheniusite-(Ce), CaMg[(Ce7Y3)Ca5](SiO4)3(Si3B3O18)(AsO4)(BO3)F11, a New Member of the Vicanite Group, from the Östanmossa Mine, Norberg, Sweden

2021 ◽  
Author(s):  
Dan Holtstam ◽  
Luca Bindi ◽  
Paola Bonazzi ◽  
Hans-Jürgen Förster ◽  
Ulf B. Andersson
Keyword(s):  
Structure Refinement ◽  
New Mineral ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Calculated Density ◽  
Epma Data ◽  
X Ray ◽  
Cell Parameters ◽  
Greenish Yellow ◽  
The Ideal

ABSTRACT Arrheniusite-(Ce) is a new mineral (IMA 2019-086) from the Östanmossa mine, one of the Bastnäs-type deposits in the Bergslagen ore region, Sweden. It occurs in a metasomatic F-rich skarn, associated with dolomite, tremolite, talc, magnetite, calcite, pyrite, dollaseite-(Ce), parisite-(Ce), bastnäsite-(Ce), fluorbritholite-(Ce), and gadolinite-(Nd). Arrheniusite-(Ce) forms anhedral, greenish-yellow translucent grains, exceptionally up to 0.8 mm in diameter. It is optically uniaxial (–), with ω = 1.750(5), ε = 1.725(5), and non-pleochroic in thin section. The calculated density is 4.78(1) g/cm3. Arrheniusite-(Ce) is trigonal, space group R3m, with unit-cell parameters a = 10.8082(3) Å, c = 27.5196(9) Å, and V = 2784.07(14) Å3 for Z = 3. The crystal structure was refined from X-ray diffraction data to R1 = 3.85% for 2286 observed reflections [Fo > 4σ(Fo)]. The empirical formula for the fragment used for the structural study, based on EPMA data and results from the structure refinement, is: (Ca0.65As3+0.35)Σ1(Mg0.57Fe2+0.30As5+0.10Al0.03)Σ1[(Ce2.24Nd2.13La0.86Gd0.74Sm0.71Pr0.37)Σ7.05(Y2.76Dy0.26Er0.11Tb0.08Tm0.01Ho0.04Yb0.01)Σ3.27Ca4.14]Σ14.46(SiO4)3[(Si3.26B2.74)Σ6O17.31F0.69][(As5+0.65Si0.22P0.13)Σ1O4](B0.77O3)F11; the ideal formula obtained is CaMg[(Ce7Y3)Ca5](SiO4)3(Si3B3O18)(AsO4)(BO3)F11. Arrheniusite-(Ce) belongs to the vicanite group of minerals and is distinct from other isostructural members mainly by having a Mg-dominant, octahedrally coordinated site (M6); it can be considered a Mg-As analog to hundholmenite-(Y). The threefold coordinated T5 site is partly occupied by B, like in laptevite-(Ce) and vicanite-(Ce). The mineral name honors C.A. Arrhenius (1757–1824), a Swedish officer and chemist, who first discovered gadolinite-(Y) from the famous Ytterby pegmatite quarry.

scholarly journals Redetermination of Sr2PdO3 from single-crystal X-ray data

2019 ◽  
Vol 75 (1) ◽  
pp. 30-32
Author(s):  
Gohil S. Thakur ◽  
Hans Reuter ◽  
Claudia Felser ◽  
Martin Jansen
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structure Refinement ◽  
Structure Type ◽  
X Ray Diffraction ◽  
High Quality ◽  
X Ray ◽  
Cell Parameters ◽  
Anisotropic Displacement Parameters

The crystal structure redetermination of Sr2PdO3 (distrontium palladium trioxide) was carried out using high-quality single-crystal X-ray data. The Sr2PdO3 structure has been described previously in at least three reports [Wasel-Nielen & Hoppe (1970). Z. Anorg. Allg. Chem. 375, 209–213; Muller & Roy (1971). Adv. Chem. Ser. 98, 28–38; Nagata et al. (2002). J. Alloys Compd. 346, 50–56], all based on powder X-ray diffraction data. The current structure refinement of Sr2PdO3, as compared to previous powder data refinements, leads to more precise cell parameters and fractional coordinates, together with anisotropic displacement parameters for all sites. The compound is confirmed to have the orthorhombic Sr2CuO3 structure type (space group Immm) as reported previously. The structure consists of infinite chains of corner-sharing PdO4 plaquettes interspersed by SrII atoms. A brief comparison of Sr2PdO3 with the related K2NiF4 structure type is given.

Bassoite, SrV3O7·4H2O, a new mineral from Molinello mine, Val Graveglia, eastern Liguria, Italy

2011 ◽  
Vol 75 (5) ◽  
pp. 2677-2686 ◽  
Author(s):  
L. Bindi ◽  
C. Carbone ◽  
R. Cabella ◽  
G. Lucchetti
Keyword(s):  
Structure Refinement ◽  
Full Professor ◽  
New Mineral ◽  
Monoclinic Space Group ◽  
Calculated Density ◽  
X Ray ◽  
Cell Parameters ◽  
Mohs Hardness ◽  
Dark Green ◽  
The University

AbstractBassoite, ideally SrV3O7·4H2O, is a new mineral from the Molinello manganese mine, Val Graveglia. eastern Liguria, northern Apennines, Italy. It occurs as black euhedral to subhedral grains up to 400 urn across, closely associated with rhodonite, quartz and braunite. Bassoite is opaque with a sub-metallic lustre and a black streak. It is brittle and neither fracture nor cleavage was observed; the Vickers micro-hardness (VHN100) is 150 kg/mm (range 142—165; corresponding to a Mohs hardness of 4—41/2). The calculated density is 2.940 g/cm3 (on the basis of the empirical formula and X-ray single-crystal data). Bassoite is weakly bireflectant and very weakly pleochroic from grey to a dark green. Internal reflections are absent. The mineral is anisotropic, without characteristic rotation tints. Reflectance percentages (Rmin and Rmax) for the four standard COM wavelengths are 18.5%, 19.0% (471.1 nm); 17.2%, 17.8% (548.3 nm); 16.8%, 17.5% (586.6 nm) and 16.2%, 16.8% (652.3 nm), respectively.Bassoite is monoclinic, space group P21/m, with unit-cell parameters: a = 5.313(3) Å, b = 10.495(3) Å, c = 8.568(4) Å, β = 91.14(5)°, V= 477.7(4) Å3, a:b:c = 0.506:1:0.816, and Z = 2. The crystal structure was refined to R1 = 0.0209 for 1148 reflections with Fo > 4σ(Fo) and it consists of layers of VO5 pyramids (with vanadium in the tetravalent state) pointing up and down alternately with Sr between the layers (in nine-fold coordination). The nine most intense X-ray powder-diffraction lines [d in Å (I/I0) (hkt)] are: 8.5663 (100) (001); 6.6363 (14) (011); 3.4399 (14) (1̄21); 3.4049 (17) (121); 2.8339 (15) (1̄22); 2.7949 (11) (122); 2.6550 (15) (200); 2.6237 (11) (040) and 1.8666 (15) (240). Electron microprobe analyses produce a chemical formula (Sr0.97Ca0.02Na0.01)V3.00O74H20, on the basis of 2(Sr+Ca+Na) = 1, taking the results of the structure refinement into account. The presence of water molecules was confirmed by micro-Raman spectroscopy. The name honours Riccardo Basso (b. 1947), full professor of Mineralogy and Crystallography at the University of Genova. The new mineral and mineral name have been approved by the Commission on New Minerals, Nomenclature and Classification, IMA (2011-028).

Ammoniovoltaite, (NH4)2Fe2+5Fe3+3Al(SO4)12(H2O)18, a new mineral from the Severo-Kambalny geothermal field, Kamchatka, Russia

2018 ◽  
Vol 82 (5) ◽  
pp. 1057-1077 ◽  
Author(s):  
Elena S. Zhitova ◽  
Oleg I. Siidra ◽  
Dmitry I. Belakovsky ◽  
Vladimir V. Shilovskikh ◽  
Anton A. Nuzhdaev ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Structure Refinement ◽  
Geothermal Field ◽  
Water Soluble ◽  
Ammonium Ion ◽  
New Mineral ◽  
X Ray Diffraction ◽  
X Ray ◽  
Mössbauer Data

AbstractAmmoniovoltaite, (NH4)2Fe2+5Fe3+3Al(SO4)12(H2O)18, is a new voltaite-group mineral. The mineral was discovered at the Severo-Kambalny (North-Kambalny) geothermal field, Kambalny volcanic ridge, Southern Kamchatka, Russia. Ammoniovoltaite forms at ~100°C around geothermal gas/steam vents in association with alunogen, tschermigite and pyrite. Crystals of ammoniovoltaite have euhedral habit, are up to 50 µm in size and grow on alunogen plates. Ammoniovoltaite is black with vitreous lustre, opaque, brittle and water-soluble. Neither cleavage nor parting is found, the fracture is conchoidal. The mineral is isotropic, with the refractive index n = 1.602(2) (589 nm). Infrared spectra contain an absorption band at 1433 cm–1 distinctive for the ammonium ion. The chemical composition is (iron content is given in accordance with Mössbauer data, H2O calculated from a crystal-structure refinement, wt.%): FeO 13.26, Fe2O3 11.58, MgO 2.33, ZnO 0.04, Al2O3 2.74, SO3 47.46, K2O 0.19, CaO 0.11, (NH4)2O 2.96, H2O 16.03, total 96.70. The empirical formula based on S = 12 atoms per formula unit is [(NH4)1.88K0.08Ca0.04]Σ2.00(Fe2+3.74Mg1.17Fe3+0.05Zn0.01)Σ4.97(Fe3+2.89Al0.09)Σ2.98Al1.00(SO4)12.00(H2O)18.00. The crystal structure has been refined to R1 = 0.031 and 0.030 on the basis of 1217 and 1462 unique reflections with I >2σ(I) collected at 100 K and room temperature, respectively. Ammoniovoltaite is the ammonium analogue of voltaite. The mineral is cubic, Fd$\bar{3}$c, a = 27.250(1) Å and V = 20234(3) Å3 (at 100 K); and a = 27.322(1) Å and V = 20396(3) Å3 (at RT), with Z = 16. The strongest lines of the powder X-ray diffraction pattern [d, Å (I, %) (hkl)] are: 9.67 (74) (022), 7.90 (56) (222), 5.58 (84) (422), 3.560 (100) (731), 3.418 (100) (008) and 2.8660 (37) (931). A brief review of ammonium minerals from various volcanically active geological environments is given.

Hylbrownite, Na3MgP3O10·12H2O, a new triphosphate mineral from the Dome Rock Mine, South Australia: description and crystal structure

2013 ◽  
Vol 77 (3) ◽  
pp. 385-398 ◽  
Author(s):  
P. Elliott ◽  
J. Brugger ◽  
T. Caradoc-Davies ◽  
A. Pring
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
South Australia ◽  
New Mineral ◽  
Monoclinic Space Group ◽  
Thick Sheet ◽  
X Ray Diffraction ◽  
X Ray ◽  
New Mineral Species ◽  
Mohs Hardness

AbstractHylbrownite, ideally Na3MgP3O10·12H2O, the second known triphosphate mineral, is a new mineral species from the Dome Rock mine, Boolcoomatta Reserve, Olary Province, South Australia, Australia. The mineral forms aggregates and sprays of crystals up to 0.5 mm across with individual crystals up to 0.12 mm in length and 0.02 mm in width. Crystals are thin prismatic to acicular in habit and are elongate along [001]. Forms observed are {010}, {100}, {001}, {210} and {201}. Crystals are colourless to white, possess a white streak, are transparent, brittle, have a vitreous lustre and are nonfluorescent. The measured density is 1.81(4) g cm−3; Mohs' hardness was not determined. Cleavage is good parallel to {001} and to {100} and the fracture is uneven. Hylbrownite crystals are nonpleochroic, biaxial (−), with α = 1.390(4), β = 1.421(4), γ = 1.446(4) and 2Vcalc. = 82.2°. Hylbrownite is monoclinic, space group P21/n, with a = 14.722(3), b = 9.240(2), c = 15.052(3) Å, β = 90.01(3)°, V = 2047.5(7) Å3, (single-crystal data) and Z = 4. The strongest lines in the powder X-ray diffraction pattern are [d (Å)(I)(hkl)]: 10.530(60)(10,101), 7.357(80)(200), 6.951(100)(11, 111), 4.754(35)(10, 103), 3.934(40)(022), 3.510(45)(30, 303), 3.336(35)(41, 411). Chemical analysis by electron microprobe gave Na2O 16.08, MgO 7.08, CaO 0.43, P2O5 37.60, H2Ocalc 38.45, total 99.64 wt.%. The empirical formula, calculated on the basis of 22 oxygen atoms is Na2.93Mg0.99Ca0.04P2.99O9.97·12.03H2O. The crystal structure was solved from single-crystal X-ray diffraction data using synchrotron radiation (T = 123 K) and refined to R1 = 4.50% on the basis of 2417 observed reflections with F0 > 4 σ(F0). [Mg(H2O)3P3O10] clusters link in the b direction to Naφ6 octahedra, by face and corner sharing. Edge sharing Naφ6 Octahedra and Naφ7 polyhedra form Na2O9 groups which link via corners to form chains along the b direction. Chains link to [Mg(H2O)3P3O10] clusters via corner-sharing in the c direction and form a thick sheet parallel to (100). Sheets are linked in the a direction via hydrogen bonds.

scholarly journals Na-dominant (at the M2 site) eudialyte analogue: crystal structure and indicatory significance

2020 ◽  
Vol 9 ◽  
pp. 19-25
Author(s):  
R. K. Rastsvetaeva ◽  
◽  
N. V. Chukanov ◽  
Ch. Schäfer ◽  
Keyword(s):  
Crystal Structure ◽  
Electron Probe ◽  
New Mineral ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Eudialyte Group ◽  
X Ray ◽  
Cell Parameters ◽  
Atomic Displacements ◽  
Alkaline Massif

Minerals of the eudialyte group from ultra-agpaitic associations are often characterized by high contents (up to the dominance) of sodium at the M2 site, which is populated with iron in eudialyte. The features of blocky isomorphism with the replacement of IVFe2+ by IVNa and VNa at the M2 micro-region are discussed. Using the methods of electron probe microanalysis, X-ray diffraction and IR spectroscopy, a potentially new mineral, M2Na-dominant analogue of eudialyte from the Ilimaussaq alkaline massif (Greenland), was investigated. Its crystal structure was refined to R = 5.6 % in the anisotropic approximation of atomic displacements using 1095 independent reflections with F > 3(F). The unit-cell parameters are: a = 14.208(1), c = 30.438(1) Å, V = 5321(1) Å3; the space group is R-3m. The idealized formula of the mineral is (Z = 3): (Na,H3O)15Ca6Zr3[Na2Fe][Si26O72](OH)2Cl∙2H2O.

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.

Gemmological investigation of a synthetic blue beryl: a multi-methodological study

2008 ◽  
Vol 72 (3) ◽  
pp. 799-808 ◽  
Author(s):  
I. Adamo ◽  
G. D. Gatta ◽  
N. Rotiroti ◽  
V. Diella ◽  
A. Pavese
Keyword(s):  
Crystal Structure ◽  
Inductively Coupled Plasma ◽  
Tetrahedral Site ◽  
X Ray Diffraction ◽  
Thermo Gravimetric ◽  
X Ray ◽  
Cell Parameters ◽  
Inductively Coupled ◽  
The Difference ◽  
Difference Fourier

AbstractA multi-methodological investigation of a synthetic Cu/Fe-bearing blue beryl [IV(Be2.86Cu0.14)∑=3.00VI(Al1.83Fe3+0.14Mn2+0.03Mg0.03)∑=2.03IV(Si5.97Al0.03∑=6.00O18.(Li0.12Na0.04.0.40H2O)] has been performed by means of gemmological standard testing, electron microprobe chemical analyses, laser ablation inductively coupled plasma mass spectroscopy, thermo-gravimetric analyses, infrared spectroscopy and single-crystal X-ray diffraction in order to determine the gemmological properties, crystal structure and crystal-chemistry of this material. The increasing production of marketable hydrothermal synthetic beryls with 'exotic' colours and the small number of studies on the accurate location of chromophores in the crystal structure inspired this multi-methodological investigation. The X-ray structural refinements confirm that the space group of the Cu/Fe-bearing blue beryl is P6/mcc, with unit-cell parameters: 9.2483 ≤ a ≤ 9.2502 Å and 9.2184 ≤ c ≤ 9.2211 Å. The analysis of the difference Fourier maps of the electron density suggests that Cu is located at the tetrahedral site (Wyckoff 6fposition) along with Be, whereas Fe shares the octahedral site with Al (4c position). No evidence of extra-framework Cu/Fe-sites (i.e. channel sites) has been found. The Li is probably located at the extra-framework 2b site. Infrared spectra show that the H2O molecules are present with two configurations: one with the H···H vector oriented ‖[0001] and the other with H···H vector oriented ⊥[0001].

New arsenate minerals from the Arsenatnaya fumarole, Tolbachik volcano, Kamchatka, Russia. VIII. Arsenowagnerite, Mg2(AsO4)F

2018 ◽  
Vol 82 (4) ◽  
pp. 877-888 ◽  
Author(s):  
Igor V. Pekov ◽  
Natalia V. Zubkova ◽  
Atali A. Agakhanov ◽  
Vasiliy O. Yapaskurt ◽  
Nikita V. Chukanov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Scoria Cone ◽  
New Mineral ◽  
Lemon Yellow ◽  
X Ray Diffraction ◽  
Absorption Bands ◽  
X Ray ◽  
Light Yellow ◽  
Tolbachik Volcano ◽  
Mohs Hardness

ABSTRACTA new mineral arsenowagnerite, Mg2(AsO4)F, the arsenate analogue of wagnerite, was found in sublimates of the Arsenatnaya fumarole at the Second scoria cone of the Northern Breakthrough of the Great Tolbachik Fissure Eruption, Tolbachik volcano, Kamchatka, Russia. It is associated closely with johillerite, tilasite, anhydrite, hematite, fluorophlogopite, cassiterite, calciojohillerite, aphthitalite and fluoborite. Arsenowagnerite occurs as equant to tabular crystals up to 1 mm across combined in interrupted crusts up to 0.1 cm × 1.5 cm × 3 cm. The mineral is transparent, light yellow, lemon-yellow, greenish-yellow or colourless and has a vitreous lustre. Arsenowagnerite is brittle, with Mohs hardness of ~5. Cleavage is distinct, the fracture is uneven. Dcalc = 3.70 g cm–3. Arsenowagnerite is optically biaxial (+), α = 1.614(2), β = 1.615(2), γ = 1.640(2) and 2Vmeas = 25(5)°. Wavenumbers of the strongest absorption bands in the IR spectrum (cm–1) are: 874, 861, 507, 491 and 470. The chemical composition (average of six electron-microprobe analyses, wt.%) is: MgO 38.72, CaO 0.23, MnO 0.32, CuO 0.60, ZnO 0.05, Fe2O3 0.11, TiO2 0.03, SiO2 0.08, P2O5 0.18, V2O5 0.03, As2O5 54.96, SO3 0.10, F 8.91 and –O=F –3.75, total 100.57. The empirical formula calculated on the basis of 5 (O + F) apfu is: (Mg1.98Cu0.02Mn0.01Ca0.01)Σ2.02(As0.99P0.01)Σ1.00O4.03F0.97. Arsenowagnerite is monoclinic, P21/c, a = 9.8638(3), b = 12.9830(3), c = 12.3284(3) Å, β = 109.291(3)°, V = 1490.15(7) Å3 and Z = 16. The strongest reflections of the powder X-ray diffraction pattern [d,Å(I)(hkl)] are: 5.80(41)(002), 5.31(35)(120), 3.916(37)($\bar 2$21), 3.339(98)(221, 023), 3.155(65)(202), 3.043(100)($\bar 1$41), 2.940(72)($\bar 2$04), 2.879(34)($\bar 3$22) and 2.787(51)(320, $\bar 1$24). The crystal structure was solved from single-crystal X-ray diffraction data, R = 0.0485. Arsenowagnerite is isostructural to wagnerite-Ma2bc. The crystal structure is built by almost regular AsO4 tetrahedra, distorted MgO4F2 octahedra and distorted MgO4F trigonal bipyramids.

scholarly journals Synthesis and Rietveld crystal structure refinement of mackinawite, tetragonal FeS

1995 ◽  
Vol 59 (397) ◽  
pp. 677-683 ◽  
Author(s):  
A. R. Lennie ◽  
S. A. T. Redfern ◽  
P. F. Schofield ◽  
D. J. Vaughan
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Structure Refinement ◽  
X Rays ◽  
Crystal Structure Refinement ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Data Set ◽  
X Ray ◽  
Cell Parameters

AbstractMackinawite, tetragonal FeS, has been synthesised by reacting iron with Na2S solutions. A Rietveld structure refinement of X-ray powder diffraction data, recorded using X-rays monochromated from synchrotron radiation with a wavelength of 0.6023 Å, has been performed. The structure has been refined in the tetragonal space group, P4/nmm, and has the following cell parameters: a = 3.6735(4), c = 5.0328(7) Å, V = 67.914(24) Å3. Our refinement shows that the FeS4 tetrahedron in mackinawite is almost perfectly regular, with a much smaller distortion than has been previously reported. An improved X-ray diffraction data set is provided.

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