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  • 1
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 53 (1997), S. 689-691 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The uniformity characteristics R of crystallographic orbits are studied by the geometrical analysis of the fundamental regions for the corresponding space groups. It is shown that R is no more than the diameter of a fundamental region. On this basis, the upper bounds for R values of the orbits of cubic space groups are determined with respect to the parameter a of the cubic lattice.
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  • 2
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 55 (1999), S. 664-676 
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Structural units based on anion-centered metal tetrahedra (XA4; X = O, N; A = metal) are described as eutactic metal fragments with anions in tetrahedral interstices. In this respect these units may be subdivided into fluorite derivatives and units based on stellae quadrangulae (tetrahedral stars). To describe the geometry of the metal arrays a set of tetrahedrally packed metal radii, rtp, is derived for A = Cu, Pb, Bi, and some rare-earth metals from the systematic analysis of the A...A distances within (XA4) tetrahedra. Analysis of these radii and of the structural geometry of the units shows that the insertion of anions into tetrahedral interstices of the metal fragment causes its expansion and distortions by nonbonded anion–anion repulsions. The main effect is owing to the linkage of (XA4) tetrahedra via edges, which leads to compression of the shared A...A edges and stretching of the unshared edges. The geometry of this effect is described by some empirical expressions. It is suggested that the eutactic arrangement of metal atoms in structural units based on anion-centered metal tetrahedra is caused by the closed-shell metal–metal bonding interactions
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Crystallography reports 45 (2000), S. 723-727 
    ISSN: 1063-7745
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of the new mineral urusovite Cu[AlAsO5] has been determined (monoclinic system, sp. gr. P21/c, a = 7.335(1) Å, b = 10.255(1) Å, c = 5.599(1) Å, β = 99.79(1)°, V = 415.0(1) Å3, Z = 4). The structure is solved by direct methods and refined to R = 0.048 (wR = 0.103). The structure is built by open-branched {uB, ∞ 2 } [AlAsO5]2− layers parallel to the (100) plane. The layers consist of two-link chains of ∞ 1 [Al2O6] tetrahedra, which are parallel to the z-axis and are connected through the [AsO4]-groups. The sharing-edges [CuO5] tetragonal pyramids link the aluminoarsenate layers to form a three-dimensional framework. The established layer is the second example of an tetrahedral aluminoarsenate polyanion.
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  • 4
    ISSN: 1432-2021
    Keywords: Key words Thermal expansion ; Francisite ; Oxocentered tetrahedra
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract The thermal expansion of francisite, [Cu3BiO2](SeO3)2Cl, a rare copper(II)-bismuth(III) oxide chloride selenite, was studied by high-temperature X-ray powder diffraction over the temperature range 293–773 K. The mineral is stable up to 748 K at which temperature it decomposes to [Bi2O2]Se, CuO and, probably, [BiO][CuSe]. The thermal expansion has an anisotropic character (αa = 9.0, αb = 4.7, αc = 17.0 · 10−6 K−1), which is determined by the distribution of the bonds between additional oxygen atoms (aO) and metal atoms (A). These bonds form two-dimensional systems in which each aO atom is tetrahedrally coordinated by one Bi and three Cu atoms. Thus the structure can be described in terms of oxocentered metal atom tetrahedra consisting of [aO2Cu3Bi] layers of (aOCu3Bi) tetrahedra, (SeO3) groups and Cl anions. This description gives the most reasonable viewpoint to explain the anisotropic thermal expansion character of francisite.
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  • 5
    Publication Date: 2015-08-22
    Description: The new pyroxenoid barrydawsonite-(Y) occurs at the Merlot Claim, North Red Wine Pluton, Labrador, Canada (62°32'38.54'' W; 54°08'1.37'' N). The host rock is a metamorphosed eudialyte syenite consisting of eudialyte, potassic arfvedsonite, jadeitic aegirine, nepheline, albite and potassium feldspar with accessory Y-bearing pectolite, britholite and steenstrupine. Barrydawsonite-(Y) crystals commonly have discrete thin rims of Y-bearing pectolite. The average empirical formula (based on nine anions p.f.u.) is Na 1.54 Ca 0.74 Mn 0.15 Fe 0.07 Y 0.38 Nd 0.01 Sm 0.01 Gd 0.02 Tb 0.01 Dy 0.04 Ho 0.01 Er 0.02 Yb 0.01 Si 3.00 O 9 H. The simplified formula is Na 1.5 Y 0.5 CaSi 3 O 9 H. Barrydawsonite-(Y) is related to pectolite by the substitution 1/2[Na M 3+ Ca –2 ] ( M 3+ = Y, REE ), and is exceptional in being the only member of the pectolite group that has the structure of the monoclinic M2abc polytype. The crystal structure has been determined in monoclinic space group P 2 1 / a : a = 15.5026(2), b = 7.0233(1), c = 6.9769(1) Å, β = 95.149(1)°, V = 756.58(2) Å 3 ( Z = 4). Final agreement indices are R 1 = 0.038, wR 2 = 0.068, Goof = 1.136. The asymmetric unit of barrydawsonite-(Y) has three metal sites: M (1) = Ca, M (2) = Na 0.5 (Y, REE ) 0.5 , M (3) = Na. M (1) and M (2) are octahedrally-coordinated sites, whereas M (3) is [8]-coordinated as in pectolite and serandite. The structural formula for the empirical composition is M (3) Na 1.00 M (2) (Na 0.50 Y 0.38 REE 0.13 ) =1.01 M (1) (Na 0.04 Ca 0.74 $${\mathrm{Mn}}_{0.15}^{2+}$$ $${\mathrm{Fe}}_{0.07}^{2+}$$ ) =1.00 Si 3 O 9 H. There is excellent agreement between the refined site-scattering values and those calculated based upon the structural formula. Barrydawsonite-(Y) is biaxial (+) with α = 1.612(1), β = 1.617(1), = 1.630(1) (white light) and 2V = 63(1)°. The five strongest peaks in the X-ray powder diffraction pattern are [ d obs ( Å), I obs %, ( hkl )]: [2.905, 100, (023)], [3.094, 30, (210,2I11,1I21,202)], [1.7613, 29, (127,323,040)], [3.272, 27, (2I02,104)], [1.7016, 27, (140,2I27,3I25)].
    Print ISSN: 0026-461X
    Electronic ISSN: 1471-8022
    Topics: Geosciences
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  • 6
    Publication Date: 2015-09-17
    Description: Khvorovite, ideally $${\mathrm{Pb}}_{4}^{2+}$$ Ca 2 [Si 8 B 2 (SiB)O 28 ]F, is a new borosilicate mineral of the hyalotekite group from the Darai-Pioz alkaline massif in the upper reaches of the Darai-Pioz river, Tajikistan. Khvorovite was found in a pectolite aggregate in silexites (quartz-rich rocks). The pectolite aggregate consists mainly of pectolite, quartz and fluorite, with minor aegirine, polylithionite, turkestanite and baratovite; accessory minerals are calcite, pyrochlore-group minerals, reedmergnerite, stillwellite-(Ce), pekovite, zeravshanite, senkevichite, sokolovaite, mendeleevite-(Ce), alamosite, orlovite, leucosphenite and several unknown Cs-silicates. Khvorovite occurs as irregular grains, rarely with square or rectangular sections up to 150 μm, and grain aggregates up to 0.5 mm. Khvorovite is colourless, rarely white, transparent with a white streak, has a vitreous lustre and does not fluoresce under ultraviolet light. Cleavage and parting were not observed. Mohs hardness is 5–5.5, and khvorovite is brittle with an uneven fracture. The measured and calculated densities are 3.96(2) and 3.968 g/cm 3 , respectively. Khvorovite is biaxial (+) with refractive indices ( = 589 nm) α = 1.659(3), β calc. = 1.671(2), = 1.676(3); 2V meas. = 64(3)°, medium dispersion: r 〈 v . Khvorovite is triclinic, space group I 1I, a = 11.354(2), b = 10.960(2), c = 10.271(2) Å, α = 90.32(3), β = 90.00(3), = 90.00(3)°, V = 1278(1) Å 3 , Z = 2. The six strongest lines in the powder X-ray diffraction pattern [ d (Å), I, ( hkl )] are: 7.86, 100, (110); 7.65, 90, (1I01); 7.55, 90, (011); 3.81, 90, (202); 3.55, 90, (301); 2.934, 90, (3I12, 312). Chemical analysis by electron microprobe gave SiO 2 36.98, B 2 O 3 6.01, Y 2 O 3 0.26, PbO 40.08, BaO 6.18, SrO 0.43, CaO 6.77, K 2 O 1.72, Na 2 O 0.41, F 0.88, O=F –0.37, sum 99.35 wt.%. The empirical formula based on 29 (O+F) a.p.f.u. is ( $${\mathrm{Pb}}_{2.76}^{2+}$$ Ba 0.62 K 0.56 Na 0.16 ) 4.10 (Ca 1.86 Sr 0.06 Y 0.04 Na 0.04 ) 2 [Si 8 B 2 (Si 1.46 B 0.65 ) 2.11 O 28 ](F 0.71 O 0.29 ), Z = 2, and the simplified formula is (Pb 2+ ,Ba,K) 4 Ca 2 [Si 8 B 2 (Si,B) 2 O 28 ]F. The crystal structure of khvorovite was refined to R 1 = 2.89% based on 3680 observed reflections collected on a four-circle diffractometer with Mo K α radiation. In the crystal structure of khvorovite, there are four [4]-coordinated Si sites occupied solely by Si with 〈Si–O〉 = 1.617 Å. The [4]-coordinated B site is occupied solely by B, with 〈B–O〉 = 1.478 Å. The [4]-coordinated T site is occupied by Si and B (Si 1.46 B 0.54 ), with 〈T–O〉 = 1.605 Å; it ideally gives (SiB) a.p.f.u. The Si, B and T tetrahedra form an interrupted framework of ideal composition [Si 8 B 2 (SiB)O 28 ] 11– . The interstitial cations are Pb 2+ , Ba and K (minor Na) [ A (11–22) sites] and Ca [ M site]. The two A sites are each split into two subsites ~0.5 Å apart and occupied by Pb 2+ and Ba + K. The [8]-coordinated M site is occupied mainly by Ca, with minor Sr, Y and Na. Khvorovite is a Pb 2+ -analogue of hyalotekite, (Ba,Pb 2+ ,K) 4 (Ca,Y) 2 [Si 8 (B,Be) 2 (Si,B) 2 O 28 ]F and a Pb 2+ -, Ca-analogue of kapitsaite-(Y), (Ba,K) 4 (Y,Ca) 2 [Si 8 B 2 (B,Si) 2 O 28 ]F. It is named after Pavel V. Khvorov (b. 1965), a Russian mineralogist, to honour his contribution to the study of the mineralogy of the Darai-Pioz massif.
    Print ISSN: 0026-461X
    Electronic ISSN: 1471-8022
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  • 7
    Publication Date: 2015-04-29
    Description: Fluor-tsilaisite, NaMn 3 Al 6 (Si 6 O 18 )(BO 3 ) 3 (OH) 3 F, is a new mineral of the tourmaline supergroup. It occurs in an aplitic dyke of a LCT-type pegmatite body from Grotta d'Oggi, San Piero in Campo, Elba Island, Italy, in association with quartz, K-feldspar, plagioclase, elbaite, schorl, fluor-elbaite and tsilaisite. Crystals are greenish yellow with a vitreous lustre, sub-conchoidal fracture and white streak. Fluor-tsilaisite has a Mohs hardness of ~7 and a calculated density of 3.134 g/cm 3 . In plane-polarized light, fluor-tsilaisite is pleochroic (O = pale greenish yellow and E = very pale greenish yellow), uniaxial negative. Fluor-tsilaisite is rhombohedral, space group R 3 m , a = 15.9398(6), c = 7.1363(3) Å, V = 1570.25(11) Å 3 , Z = 3. The crystal structure of fluor-tsilaisite was refined to R 1 = 3.36% using 3496 unique reflections collected with Mo K α X-ray intensity data. Crystal-chemical analysis resulted in the empirical formula: X (Na 0.69 0.29 Ca 0.02 ) 1.00 Y ( $${\mathrm{Mn}}_{1.29}^{2+}$$ Al 1.21 Li 0.56 Ti 0.03 ) 6.00 Z Al 6 T (Si 5.98 Al 0.03 ) 6.00 B 2.92 O 27 V (OH) 3 W [F 0.39 (OH) 0.25 O 0.36 ] 1.00 . Comparisons were performed between fluor-tsilaisite and a tsilaisitic tourmaline from the same locality as the holotype specimen. This latter tourmaline sample was selected for this study due to its remarkable composition (MnO = 11.63 wt.%), the largest Mn content found in tourmaline so far. Fluor-tsilaisite is related to tsilaisite through the substitution W F W (OH) and with fluor-elbaite through the substitution Y (Al + Li) 2 Y Mn 2+ , and appears to be a stepwise intermediate during tourmaline evolution from tsilaisite to fluor-elbaite.
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    Electronic ISSN: 1471-8022
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  • 8
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    Unknown
    Mineralogical Society of Great Britain and Ireland
    Publication Date: 2015-04-29
    Description: When crustal abundance ( A , measured in atomic parts per million) of a chemical element is plotted vs. number of mineral species in which that element is an essential constituent ( S ), a significantly positive correlation is obtained, but with considerable scatter. Repeated exclusion of outliers at the 90% confidence level and re-fitting leads, after the sixth iteration, to a steady state in which 40 of the 70 elements initially considered define a trend with log S = 1.828 + 0.255 log A ( r = 0.96), significantly steeper than the original. Three other methods for reducing the effect of outliers independently reproduce this steeper trend. The ‘diversity index’ D of an element is defined as the ratio of observed mineral species to those predicted from this trend. D separates elements into three groups. More than half of the elements (40 of 70) have D = 0.5–2.0. Apart from these ‘typical’ elements, a group of 15 elements (Sc, Cr, Ga, Br, Rb, In, Cs, La, Nd, Sm, Gd, Yb, Hf, Re and Th) form few species of their own due to being dispersed as minor solid solution constituents, and a hitherto unrecognized group of 15 elements are essential components in unusually large numbers of minerals. The anomalously diverse group consists of H, S, Cu, As, Se, Pd, Ag, Sb, Te, Pt, Au, Hg, Pb, Bi and U, with Te and Bi by far the most mineralogically diverse elements ( D = 22 and 19, respectively). Possible causes and inhibitors of diversity are discussed, with reference to atomic size, electronegativity and Pearson softness, and particularly outer electronic configurations that result in distinctive stereochemistry. The principal factors encouraging mineral diversity are: (1) Particular outer electronic configurations that lead to a preference for unique coordination geometries, enhancing an element's ability to form distinctive chemical compounds and decreasing its ability to participate in solid solutions. This is particularly noteworthy for elements possessing geometrically flexible ‘lone-pair cations’ with an s 2 outer electronic configuration. (2) Siderophilic or chalcophilic geochemical behaviour and intermediate electronegativity, allowing elements to form minerals that are not oxycompounds or halides. (3) Access to a wide range of oxidation states. The most diverse elements can occur as anions, native elements and in more than one cationic valence state.
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  • 9
    Publication Date: 2015-04-29
    Description: ‘Clinobarylite’, BaBe 2 Si 2 O 7 , was defined as a monoclinic dimorph of orthorhombic barylite. Subsequently, its crystal structure was also proved to be orthorhombic, differing from barylite in terms of the space group symmetry, Pmn 2 1 instead of Pmnb , and in unit-cell dimensions. Through the order-disorder (OD) theory, the polytypic relationships between ‘clinobarylite’ and barylite are described. ‘Clinobarylite’ corresponds to the MDO 1 polytype, with unit-cell parameters a = 11.650, b = 4.922, c = 4.674 Å, space group Pmn 2 1 ; barylite corresponds to the MDO 2 polytype, with a = 11.67, b = 9.82, c = 4.69 Å, space group Pmnb . The re-examination of the holotype specimen of ‘clinobarylite’ confirmed its orthorhombic symmetry. Its crystal structure has been refined starting from the atomic coordinates calculated for the MDO 1 polytype and the refinement converged to R 1 = 0.0144 for 929 observed reflections [ F o 〉 4 F o ]. Owing to their polytypic relationships, ‘clinobarylite’ and barylite should be conveniently indicated as barylite-1 O and barylite-2 O , respectively; the name ‘clinobarylite’ should be discontinued. This new nomenclature of the barylite polytypes has been approved by the Commission on New Minerals, Nomenclature and Classification of the International Mineralogical Association (IMA 13-E).
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    Electronic ISSN: 1471-8022
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  • 10
    Publication Date: 2002-01-01
    Print ISSN: 0020-1669
    Electronic ISSN: 1520-510X
    Topics: Chemistry and Pharmacology
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