Liraite, ideally NaCa2Mn2[Fe3+Fe2+]Mn2(PO4)6(H2O)2, a new phosphate mineral of the wicksite group from the Ceferino Namuncurá pegmatite, Córdoba, Argentina

2021 ◽  
Vol 59 (4) ◽  
pp. 751-761
Author(s):  
Marco E. Biglia ◽  
Mark A. Cooper ◽  
Edward S. Grew ◽  
Martin G. Yates ◽  
Jorge A. Sfragulla ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Monochromatic Light ◽  
Crystal Structure Analysis ◽  
New Mineral ◽  
Charge Balance ◽  
Rare Element ◽  
Radiation Chemical ◽  
Cell Parameters ◽  
Holotype Specimen ◽  
Phosphate Mineral

ABSTRACT Liraite, ideally NaCa2Mn2[Fe3+Fe2+]Mn2(PO4)6(H2O)2, is a new mineral found in the Ceferino Namuncurá pegmatite, Pocho Department, Córdoba province, Argentina. It occurs in ellipsoidal nodules up to 20 cm in diameter in the intermediate zone of a Muscovite-Rare Element class pegmatite. Secondary phosphates, such as varulite, robertsite, fluorapatite, phosphosiderite, and Sr-rich metaswitzerite, together with minor quartz in veinlets, are associated minerals. Liraite is interpreted to have formed by reaction of phosphate minerals with Na-bearing hydrothermal fluids. It is dark brown with greenish hues (nearly black) in massive aggregates and dark olive green in translucent slices with a dark brownish green streak and a vitreous luster. It is brittle with an irregular fracture, one very good cleavage, and a good cleavage orthogonal to the very good cleavage. The Mohs hardness is 5, and the measured and calculated densities are 3.52(1) and 3.529(1) g/cm3, respectively. In transmitted light it is pleochroic X = Y = olive, Z = yellowish brown with X = Y > Z and optical orientation X = 2V(calc.) = 69.2°. The refractive indicies measured with monochromatic light (λ = 589 nm) are α = 1.732 (3), β = 1.739 (3), γ = 1.754 (3). Liraite is orthorhombic (Pcab) and has unit-cell parameters a = 12.608(6) Å, b = 12.918(6) Å, c = 11.737(4) Å, V = 1911.6(14) Å3, Z = 4. The six strongest reflections in the X-ray powder diffraction pattern are as follows: [d in Å, (I), (hkl)] 2.7452, 100, (421); 2.8563, 65, (014); 2.9266, 49, (004); 2.7061, 30, (412); 2.0966, 29, (334); 2.7693, 26, (402). The crystal structure was refined to an R index of 1.94% based on 2910 observed (>4σF) reflections measured with MoKα X-radiation. Chemical analysis by electron microprobe of the structure crystal (holotype specimen) gave Na2O 1.58, FeO 5.29, Fe2O3 11.45, CaO 10.52, MgO 0.77, MnO 24.00, P2O5 41.55, SrO 0.72, ZnO 0.19, H2O (calc.) 3.50, total 99.57 wt.% where water was calculated from the crystal-structure analysis and the Fe3+/Fe2+ ratio was determined by charge balance. The empirical formula calculated on the basis of 26 oxygen atoms is (Na0.53□0.47)Σ1.00(Ca1.93Sr0.07)Σ2.00(Fe3+1.48Fe2+0.76Mn3.48Mg0.20Zn0.02)Σ5.94P6.02O24(H2O)2, ideally NaCa2M(1)Mn2M(2)[Fe3+Fe+2]M(3)Mn2(PO4)6(H2O)2. The Gladstone-Dale relation gives a compatibility index of 1 – (KP/KC) = 0.010 (superior). This new member of the wicksite group is Mn-rich, and, like bederite, has Mn dominant at the M(1) and M(3) sites. However, the Na site in liraite is Na-dominant with M(2)[Fe3+Fe2+], whereas bederite is □-dominant with M(2)Fe3+2. Liraite has a very low MgO content, and even with all available Mg assigned to the M(2) site, Fe2+ > Mg at M(2). Consequently, liraite is the first wicksite-group mineral with endmember M(2) composition [Fe3+Fe2+].

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.

Transjordanite, Ni2P, a new terrestrial and meteoritic phosphide, and natural solid solutions barringerite-transjordanite (hexagonal Fe2P–Ni2P)

2020 ◽  
Vol 105 (3) ◽  
pp. 428-436 ◽  
Author(s):  
Sergey N. Britvin ◽  
Michail N. Murashko ◽  
Yevgeny Vapnik ◽  
Yury S. Polekhovsky ◽  
Sergey V. Krivovichev ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid Solutions ◽  
Dead Sea ◽  
Unit Cell ◽  
New Mineral ◽  
Unit Cell Parameters ◽  
Cell Parameters ◽  
Holotype Specimen ◽  
Reflected Light ◽  
Sea Area

Abstract This paper is a first detailed report of natural hexagonal solid solutions along the join Fe2P–Ni2P. Transjordanite, Ni2P, a Ni-dominant counterpart of barringerite (a low-pressure polymorph of Fe2P), is a new mineral. It was discovered in the pyrometamorphic phosphide assemblages of the Hatrurim Formation (the Dead Sea area, Southern Levant) and was named for the occurrence on the Transjordan Plateau, West Jordan. Later on, the mineral was confirmed in the Cambria meteorite (iron ungrouped, fine octahedrite), and it likely occurs in CM2 carbonaceous chondrites (Mighei group). Under reflected light, transjordanite is white with a beige tint. It is non-pleochroic and weakly anisotropic. Reflectance values for four COM recommended wavelengths are [Rmax/Rmin, % (λ, nm)]: 45.1/44.2 (470), 49.9/48.5 (546), 52.1/50.3 (589), 54.3/52.1 (650). Transjordanite is hexagonal, space group P62m; unit-cell parameters for the holotype specimen, (Ni1.72Fe0.27)1.99P1.02, are: a = 5.8897(3), c = 3.3547(2) Å, V = 100.78(1) Å3, Z = 3. Dcalc = 7.30 g/cm3. The crystal structure of holotype transjordanite was solved and refined to R1 = 0.013 based on 190 independent observed [I > 2σ(I)] reflections. The crystal structure represents a framework composed of two types of infinite rods propagated along the c-axis: (1) edge-sharing tetrahedra [M(1)P4] and (2) edge-sharing [M(2)P5] square pyramids. Determination of unit-cell parameters for 12 members of the Fe2P–Ni2P solid-solution series demonstrates that substitution of Ni for Fe in transjordanite and vice versa in barringerite does not obey Vegard’s law, indicative of preferential incorporation of minor substituent into M(1) position. Terrestrial transjordanite may contain up to 3 wt% Mo, whereas meteoritic mineral bears up to 0.2 wt% S.

Description and crystal structure of bobkingite, a new mineral from New Cliffe Hill Quarry, Stanton-under-Bardon, Leicestershire, UK

2002 ◽  
Vol 66 (2) ◽  
pp. 301-311 ◽  
Author(s):  
F. C. Hawthorne ◽  
M. A. Cooper ◽  
J. D. Grice ◽  
A. C. Roberts ◽  
N. Hubbard
Keyword(s):  
Crystal Structure ◽  
Direct Methods ◽  
Crystal Structure Analysis ◽  
New Mineral ◽  
Monoclinic Space Group ◽  
X Rays ◽  
Calculated Density ◽  
International Mineralogical Association ◽  
Cell Parameters ◽  
Conchoidal Fracture

AbstractBobkingite, ideally is a new mineral from the New Cliffe Hill Quarry, Stantonunder-Bardon, Leicestershire, England. It occurs as very thin (⩽5 µm) transparent plates up to 0.2 mm across, perched on a compact fibrous crust of malachite and crystalline azurite attached to massive cuprite. Crystals are tabular on {001} with dominant {001} and minor {100} and {110}. Bobkingite is a soft pale blue colour with a pale-blue streak, vitreous lustre and no observable fluorescence under ultraviolet light. It has perfect {001} and fair {100} cleavages, no observable parting, conchoidal fracture, and is brittle. Its Mohs' hardness is 3 and the calculated density is 3.254 g/cm3. Bobkingite is biaxial negative with α = 1.724(2), β = 1.745(2), γ = 1.750(2), 2Vγmeas = 33(6)°, 2Vcalc = 52°, pleochroism distinct, X = very pale blue, Z = pale greenish blue, X^a = 22° (in β obtuse), Y = c, Z = b. Bobkingite is monoclinic, space group C2/m, unit-cell parameters (refined from powder data): a = 10.301(8), b = 6.758(3), c = 8.835(7)Å, β = 111.53(6)°, V = 572.1(7)Å3, Z = 2. The seven strongest lines in the X-ray powder-diffraction pattern are [d (Å), I, (hkl)]: 8.199, 100, (001); 5.502, 100, (110); 5.029, 40, (2̄01); 2.883, 80, (310); 2.693, 40, (1̄13); 2.263, 40, (113), (4̄03); 2.188, 50, (2̄23). Chemical analysis by electron microprobe and crystal-structure solution and refinement gave CuO 70.46, Cl 12.71, H2O 19.19, O≡Cl –2.87, sum 99.49 wt.%, where the amount of H2O was determined by crystal-structure analysis. The resulting empirical formula on the basis of 12 anions (including 8 (OH) and 2H2O) is Cu4.99Cl2.02O10H12. The crystal structure was solved by direct methods and refined to an R index of 2.6% for 638 observed reflections measured with X-rays on a single crystal. Three distinct (Cuϕ6) (ϕ = unspecified anion) octahedra share edges to form a framework that is related to the structures of paratacamite and the Cu2(OH)3Cl polymorphs, atacamite and clinoatacamite. The mineral is named for Robert King, formerly of the Department of Geology, Leicester University, prominent mineral collector and founding member of the Russell Society. The mineral and its name have been approved by the Commission on New Minerals and Mineral Names of the International Mineralogical Association.

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.

Bicapite, KNa2Mg2(H2PV145+O42)·25H2O, a new polyoxometalate mineral with a bicapped Keggin anion from the Pickett Corral mine, Montrose County, Colorado, U.S.A.

2019 ◽  
Vol 104 (12) ◽  
pp. 1851-1856 ◽  
Author(s):  
Anthony R. Kampf ◽  
John M. Hughes ◽  
Barbara P. Nash ◽  
Joe Marty
Keyword(s):  
Crystal Structure ◽  
Electron Probe ◽  
Structural Unit ◽  
New Mineral ◽  
Charge Balance ◽  
Keggin Anion ◽  
Naturally Occurring ◽  
New Mineral Species ◽  
Mohs Hardness ◽  
Measured Density

Abstract Bicapite, KNa2Mg2(H2PV145+O42)·25H2O, is a new mineral species (IMA2018-048) discovered at the Pickett Corral mine, Montrose County, Colorado, U.S.A. Bicapite occurs as square tablets up to about 0.2 mm on edge on montroseite-corvusite-bearing sandstone. Crystals are dark red-brown, often appearing black. The streak is orange, and the luster is vitreous. Bicapite is brittle, has a Mohs hardness of 1½, and displays one excellent cleavage on {100}. The measured density is 2.44(2) g/cm3. Bicapite is uniaxial (+), ω = 1.785(5), ε ≈ 1.81 (white light); pleochroism is red-brown; E > O, slight. The electron probe microanalysis and results of the crystal structure determination provided the empirical formula (based on 67 O apfu) (K1.23Na2.23Mg1.48)Σ4.94[H2.51P1.02(V13.915+Mo0.076+)Σ13.98O42]·25H2O. Bicapite is tetragonal, I4/m, with a = 11.5446(12) Å, c = 20.5460(14) Å, V = 2738.3(6) Å3, and Z = 2. The strongest four lines in the diffraction pattern are [d in Å (I) (hkl)]: 10.14 (100) (002,101); 2.978 (29) (134,206); 2.809 (11) (305); and 2.583 (11) (420,008). The atomic arrangement of bicapite was solved and refined to R1 = 0.0465 for 1008 independent reflections with I > 2σI. The structural unit is a [H2PV125+O40(V5+O)2]7– heteropolyanion composed of 12 distorted VO6 octahedra surrounding a central PO4 tetrahedron and capped on opposite sides by two VO5 square pyramids; the structural unit is a modification of the α-isomer of the Keggin anion, [XM12O40]n–. Charge balance in the structure is maintained by the [KNa2Mg2(H2O)25]7+ interstitial complex. The name bicapite is in recognition of this being the only known mineral with a structure based on a bicapped Keggin anion. The discovery of bicapite and numerous other natural polyoxometalate compounds in the Colorado Plateau uranium/vanadium deposits make that the most productive region found to date for naturally occurring polyoxometalate compounds.

Rumseyite, [Pb2OF]Cl, the first naturally occurring fluoroxychloride mineral with the parent crystal structure for layered lead oxychlorides

2012 ◽  
Vol 76 (5) ◽  
pp. 1247-1255 ◽  
Author(s):  
R. W. Turner ◽  
O. I. Siidra ◽  
S. V. Krivovichev ◽  
C. J. Stanley ◽  
J. Spratt
Keyword(s):  
Crystal Structure ◽  
New Mineral ◽  
Crystallographic Site ◽  
History Museum ◽  
Holotype Specimen ◽  
Naturally Occurring ◽  
New Mineral Species ◽  
The Mean ◽  
Mn Oxides ◽  
The Ideal

AbstractRumseyite, ideally [Pb2OF]Cl, is a new mineral species which is associated with calcite, cerussite, diaboleite, hydrocerussite and undifferentiated Mn oxides in a small cavity in 'hydrocerussite' from a manganese pod at Merehead quarry, Somerset, England. Rumseyite is tetragonal, I4/mmm, a = 4.065(1), c = 12.631(7) Å, V = 208.7(1) Å3, Z = 2. The mineral is translucent pale orange-brown with a white streak and vitreous lustre. It is brittle with perfect {100} cleavage; Dcalc = 7.71 g cm–3 (for the ideal formula, [Pb2OF]Cl). The mean refractive index in air at 589 nm is 2.15. The six strongest reflections in the X-ray powder-diffraction pattern [dmeas in Å, (Irel), (hkl)] are as follows: 2.923(100)(013), 2.875(68)(110), 3.848(41)(011), 6.306(17)(002), 1.680(14)(123), 2.110(12)(006). The crystal structure of rumseyite is based on alternating [OFPb2] and Cl layers. Rumseyite is related to other layered Pb oxyhalides. Fluorine and oxygen are statistically disordered over one crystallographic site. Rumseyite is named in honour of Michael Scott (Mike) Rumsey (1980– ), Curator and Collections Manager at the NHM (London), who discovered the mineral. The mineral and name have been approved by the IMA Commission on New Mineral Names and Classification (IMA 2011-091). The holotype specimen is in the collections of the Natural History Museum, London (specimen number BM1970,110).

scholarly journals Fluoro-aluminoleakeite, NaNa2(Mg2Al2Li)Si8O22F2, a new mineral of the amphibole group from Norra Kärr, Sweden: description and crystal structure

2009 ◽  
Vol 73 (5) ◽  
pp. 817-824 ◽  
Author(s):  
R. Oberti ◽  
F. Cámaraite ◽  
F. C. Hawthorne ◽  
N. A. Ball
Keyword(s):  
Crystal Structure ◽  
Structure Refinement ◽  
Polarized Light ◽  
Crystal Structure Analysis ◽  
New Mineral ◽  
Monoclinic Space Group ◽  
Calculated Density ◽  
Greenish Blue ◽  
Dark Green ◽  
Pale Green

AbstractFluoro-aluminoleakeite, ideally , is a new mineral of the amphibole group from Norra Kärr, Sweden (IMA-CNMMNC 2009-012). It occurs in a proterozoic alkaline intrusion that mainly comprises a fine-grained schistose agpaitic nepheline-syenite (grennaite). Fluoro- aluminoleakeite occurs as isolated prismatic crystals 0.10–2 mm long in a syenitic matrix. Crystals are light greenish-blue with a greenish-blue streak. It is brittle, has a Mohs hardness of 6 and a splintery fracture; it is non-fluorescent with perfect {110} cleavage, no observable parting, and has a calculated density of 3.14 g cm–3. In plane-polarized light, it is pleochroic, X = pale green, Y = dark green, Z = pale green; X ^ a = 62.9° (in β obtuse), Y || b. Fluoro-aluminoleakeite is biaxial negative, α = 1.632(1), β = 1.638(1), γ = 1.643(1); 2Vobs. = 98.0(4)°, 2Vcalc. = 95.5°.MFluoro-aluminoleakeite is monoclinic, space group C2/m, a = 9.7043(5) Å, b = 17.7341(8) Å, c = 5.2833(3) Å, β = 104.067(4)°, V = 882.0(2) Å3, Z = 2. The eight strongest X-ray diffraction lines in the powder-diffraction pattern are [d in Å, (I), (hkl)]: 2.687, (100), (31, 151); 4.435, (80), (021, 040); 3.377, (80), (131); 2.527, (60), (02); 8.342, (50), (110); 3.096, (40), (310); 2.259, (40), (71, 12) and 2.557, (30), (002, 061). Analysis, by a combination of electron microprobe and crystal-structure refinement, gives SiO2 58.61, Al2O3 7.06, TiO2 0.32, FeO 3.27, Fe2O3 6.05, MgO 8.61, MnO 0.73, ZnO 0.43, CaO 0.05, Na2O 9.90, K2O 2.43, Li2O 1.62, F 3.37, H2Ocalc. 0.50, sum 101.08 wt.%. The formula unit, calculated on the basis of 24 (O,OH,F,Cl) p.f.u. with (OH) + F = 2 a.p.f.u., is A(Na0.65 O22W(F1.47OH0.53)Σ=2.00. Crystal-structure analysis shows CLi to be completely ordered at the M(3) site, and provided reliable site populations. Fluoro-aluminoleakeite is related to the end-member leakeite, , by the substitutions CFe3+ → CAl and WF → W(OH).

Kapellasite, Cu3Zn(OH)6CI2, a new mineral from Lavrion, Greece, and its crystal structure

2006 ◽  
Vol 70 (3) ◽  
pp. 329-340 ◽  
Author(s):  
W. Krause ◽  
H.-J. Bernhardt ◽  
R.S.W. Braithwaite ◽  
U. Kolitsch ◽  
R. Pritchard
Keyword(s):  
Crystal Structure ◽  
Electron Microprobe ◽  
Empirical Formula ◽  
New Mineral ◽  
Crystal Data ◽  
Secondary Mineral ◽  
Unit Cell Parameters ◽  
Cell Parameters ◽  
Pale Green ◽  
Light Green

AbstractKapellasite, Cu3Zn(OH)6Cl2, is a new secondary mineral from the Sounion No. 19 mine, Kamariza, Lavrion, Greece. It is a polymorph of herbertsmithite. Kapellasite forms crusts and small aggregates up to 0.5 mm, composed of bladed or needle-like indistinct crystals up to 0.2 mm long. The colour is green-blue, the streak is light green-blue. There is a good cleavage parallel to ﹛0001﹜. Kapellasite is uniaxial negative, ω = 1.80(1), ε = 1.76(1); pleochroism is distinct, with E = pale green, O = green-blue. Dmeas = 3.55(10) g/cm3; Dcalc. = 3.62 g/cm3. Electron microprobe analyses of the type material gave CuO 58.86, ZnO 13.92, NiO 0.03, CoO 0.03, Fe2O3 0.04, Cl 16.70, H2O (calc.) 12.22, total 101.80, less O = Cl 3.77, total 98.03 wt.%. The empirical formula is (Cu3.24Zn0.75)Σ3.99(OH)5.94Cl2.06, based on 8 anions. The five strongest XRD lines are [d in Å (I/I0, hkl)] 5.730 (100, 001), 2.865 (11, 002), 2.730 (4, 200), 2.464 (9, 021/201), 1.976 (5, 022/202). Kapellasite is trigonal, space group Pml, unit-cell parameters (from single-crystal data) a = 6.300(1), c = 5.733(1) Å, V= 197.06(6) Å3, Z = 1. The crystal structure of kapellasite is based on brucite-like sheets parallel to (0001), built from edge-sharing distorted M(OH,Cl)6 (M = Cu, Zn) octahedra. The sheets stack directly on each other (…AAA… stacking). Bonding between adjacent sheets is only due to weak hydrogen and O…C1 bonds. The name is in honour of Christo Kapellas (1938–2004), collector and mineral dealer from Kamariza, Lavrion, Greece.

Barikaite, Pb10Ag3(Sb8As11)Σ19S40, a new member of the sartorite homologous series

2013 ◽  
Vol 77 (7) ◽  
pp. 3039-3046 ◽  
Author(s):  
D. Topa ◽  
E. Makovicky ◽  
H. Tajedin ◽  
H. Putz ◽  
G. Zagler
Keyword(s):  
Homologous Series ◽  
Empirical Formula ◽  
Mean Value ◽  
Crystal Structure Analysis ◽  
New Mineral ◽  
Calculated Density ◽  
Cell Parameters ◽  
New Mineral Species ◽  
Reflected Light ◽  
Mohs Hardness

AbstractBarikaite, ideally Pb10Ag3(Sb8As11)Σ19S40, is a new mineral species from the Barika Au-Ag deposit, Azarbaijan Province, western Iran. It was formed in fractures developed in silica bands situated in massive banded pyrite and baryte ores. These fractures house veinlets that contain a number of Ag-As-Sb-Pb-rich sulfosalts, tetrahedrite-tennantite, realgar, pyrite and electrum. Barikaite appears as inclusions in guettardite. The mineral is opaque, greyish black with a metallic lustre; it is brittle without any discernible cleavage. In reflected light barikaite is greyish white, pleochroism is distinct, white to dark grey. Internal reflections are absent. In crossed polars, anisotropism is distinct with rotation tints in shades of grey. The reflectance data (%, in air) are: 37.0, 39.3 at 470 nm, 34.1, 36.9 at 546 nm, 33.1, 36.2 at 589 nm and 31.3, 34.1 at 650 nm. The Mohs hardness is 3–3½, microhardness VHN50 exhibits the range 192 – 212, with a mean value of 200 kg mm–2. The average results of five electron-microprobe analyses in a grain are (in wt.%): Pb 35.77(33), Ag 5.8(1), Tl 0.15(08), Sb 18.33(09), As 15.64(16), S 24.00(15), total 99.69(10) wt.%, corresponding to Pb9.31Ag2.90Tl0.04(Sb8.12As11.26)Σ19.36S40.37 (on the basis of 32Me + 40S = 72 a.p.f.u.). The simplified formula, Pb10Ag3(Sb8As11)Σ19S40, is in accordance with the results of a crystal-structure analysis, and requires Pb 37.89, Ag 5.91, Sb 17.79, As 15.05 and S 23.42 (wt.%). The variation of chemical composition is minor, the empirical formula ranging from Pb10.39Ag2.32Tl0.02Sb7.52As11.27S40.49 to Pb9.24Ag2.93Tl0.04Sb8.13As11.35S40.31. Barikaite has monoclinic symmetry, space group P21/n and unit-cell parameters a 8.5325(7) Å, b 8.0749(7) Å, c 24.828(2) Å, and b 99.077(6)o, Z = 1. Calculated density for the empirical formula is 5.34 (g cm–3). The strongest eight lines in the (calculated) powder-diffraction pattern [d in Å(I)(hkl)] are: 3.835(63)(022), 3.646(100)(016), 3.441(60)(212), 3.408(62)(14), 2.972(66)(16), 2.769(91)(222), 2.752(78)(24) and 2.133(54)(402). Barikaite is the N = 4 member of the sartorite homologous series with a near-equal role of As and Sb, which have an ordered distribution pattern in the structure. It is a close homeotype of rathite and more distantly related to dufrénoysite (both distinct, pure arsenian N = 4 members) and it completes the spectrum of Sb-rich members of the sartorite homologous series. The new mineral and its name have been approved by the IMA-CNMNC (IMA 2012-055).

Molecular and supramolecular ionic aggregates HxOyzin organic and organometallic crystalline hydrates

2014 ◽  
Vol 70 (6) ◽  
pp. 566-574 ◽  
Author(s):  
Ivan Bernal ◽  
Steven F. Watkins
Keyword(s):  
Crystal Structure ◽  
Crystal Structure Analysis ◽  
Charge Balance ◽  
Acta Cryst ◽  
Physico Chemical ◽  
Systematic Nomenclature ◽  
Structural Database ◽  
A Charge ◽  
Optimized Geometries ◽  
Crystalline Hydrates

Ionic aggregates of the form HxOyz(z≠ 0) have been characterized during an analysis of 245 crystal structures extracted from the Cambridge Structural Database [Allen (2002).Acta Cryst.B58, 380–388]. A systematic nomenclature is proposed for these species. Three modes of hydrogen bonding are described, characterized in part by the distance between contiguous O atoms: normal (NHB; O...O = 2.6–3.0 Å), charge assisted (CAHB; O...O = 2.5 Å) and molecular (MHB; O...O = 2.4 Å). The three modes are consistent with previous reports, our experimental results, and quantum-chemical-optimized geometries and energetics. No evidence is presented concerning the possible existence or stability of these aggregates in solution. Rather, emphasis is placed on the necessity in crystal structure analysis to develop thoroughly existing hydrogen-bonded networks, ignorance of which can lead to erroneous crystal structure models and other physico-chemical data associated with composition and charge balance.

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