Pentaborate Polyanion in the Crystal Structure of Ulexite, NaCaB5O6(OH)6{middle dot}5H2O

Triclinic ulexite crystals contain isolated borate polyanions [B(5)O(6)(OH)(6)](3-) related to the well known pentaborate polyanion [B(5)O(6)(OH)(4)](-) by addition of two hydroxyl groups to two opposite B-O triangles. The isolated ulexite polyanions form the [B(5)O(7)(OH)(4)](n)(3n-) chains previously found in crystals of the related mineral probertite, NaCaB(5)O(7)(OH)(4).3H(2)O.     

An Inorganic Double Helix: Hydrothermal Synthesis, Structure, and Magnetism of Chiral [(CH3)2NH2]K4[V10O10(H2O)2(OH)4(PO4)7]{middle dot}4H2O

Very complicated inorganic solids can be self-assembled from structurally simple precursors as illustrated by the hydrothermal synthesis of the vanadium phosphate, [(CH(3))(2)NH(2)]K(4)[V(10)O(10)(H(2)O)(2)(OH)(4)(PO(4))(7)].4H(2)O, 1, which contains chiral double helices formed from interpenetrating spirals of vanadium oxo pentamers bonded together by P(5+). These double helices are in turn intertwined with each other in a manner that generates unusual tunnels and cavities that are filled with (CH(3))(2)NH(2)(+) and K(+) cations, respectively. The unit cell contents of dark blue phosphate 1, which crystallizes in the enantiomorphic space group P4(3) with lattice constants a = 12.130 and c = 30.555 angstroms, are chiral; only one enantiomorph is present in a given crystal. Magnetization measurements show that 1 is paramagnetic with ten unpaired electrons per formula unit at higher temperatures and that antiferromagnetic interactions develop at lower temperatures.     

The Exclusion of D2O from the Hydration Sphere of FeSO4{middle dot} 7H2O Oxidized by Thiobacillus ferrooxidans

Infrared spectra demonstrate that neither FeSO(4) . 7H(2)O nor its bacterial or abiotic hydrated oxidation products incorporate deuterium in acid D(2)O solutions. Deuterium exchange occurred as bridging OD when bacterially oxidized iron was precipitated from D(2)O solutions as ferric hydroxysulfates. The exclusion of deuterium depended upon the stabilization of aquated Fe(II) and Fe(III) complexes by sulfate ions in outer-sphere coordination and is consistent with the requirement and postulated role of sulfate in iron oxidation by Thiobacillus ferrooxidans.     

Crystal Structure of the Solid Electrolyte(C5H5NH) Ag5I6 at -30{degrees}C

The crystal structure of pyridinium hexaiodopentaargentate, (C(5)H(5)NH) Ag(5)l(6), is unique among those of the halide and chalcogenide solid electrolytes in that face-sharing iodide octahedra as well as face-sharing tetrahedra and face-sharing between octahedra and tetrahedra provide the paths for silver ion transport. There are two formula units in a hexagonal cell, space group P6/mcc (D6h(2)). At -30 degrees C, the lattice constants are a = 11.97 +/- 0.02, c = 7.41 +/- 0.01 A. The structure has three sets of sites for the silver ions. At -30 degrees C two of these sets are apparently filled with the ten silver ions per unit cell, while the third set of tetrahedrally coordinated general positions is empty. Therefore, the conductivity at this temperature is limited by the thermal excitation of the silver ions into the empty tetrahedra.     

Crystal Structure of Krypton Difluoride at -80{degrees}C

Krypton difluoride is tetragonal, space group P4(2)/ mnm, with two linear molecules per unit cell aligned in planes perpendicular to the tetrad axes. The alignment alternates by 90 degrees between successive planes. The kryptonfluorine bond distance is 1.89 +/- 0.02 angstroms.     

Hydrocalcite (CaCO3 * H2O) and Nesquehonite (MgCO3 * 3H2O) in Carbonate Scales

Hydrocalcite (CaCO(3) * H(2)O) with exactly one molecule of hydrate water is the main component of carbonate scales deposited from cold water in contact with air. When the magnesium content of the water is high, the hydrocalcite occurs together with MgCO(3) * 3H(2)O (nesquehonite). From the conditions under which hydrocalcite is transformed into calcite and aragonite, it appears that in some cases aragonite in nature may be formed by way of an intermediary of CaCO(3) * H(2)O.     

新型配合物（bpyH）2[Bi2I8（bpy）2]的合成与晶体结构

合成并测定了一种新的配合物--(bpyH)2 [Bi2I8(bpy)2]的晶体结构.该晶体属于正交晶系,Pccn空间群,a=15.991(3),b=17.007(3),c=19.443(4),α=β=γ=90o, V = 5287.4(18)3,μ=11.354mm-1,Z = 4,M = 2059.91,Dc = 2.588g/cm3,F(000)=3680,λ(MO Kα)=0.71073 ,最终偏离因子R1=0.0553,wR2=0.0695.该配合物的结构中,两个Bi原子处于八面体的中心,分别与三个端基碘,两个桥基碘,和一个端基联吡啶配体配位,形成[Bi I4(bpy)]22二聚体;另外两条联吡啶配体通过N…H氢键形成的超分子链贯穿于这些二聚体单元之间.     

Crystal Structure of Tl2Ba2Ca2Cu3O10, a 125 K Superconductor

There is now a new series of high-temperature superconductors that may be represented as (A(III)O)(2)A(2)(II)Can-1CunO2+2n where A(III) is Bi or Tl, A(II) is Ba or Sr, and n is the number of Cu-O sheets stacked consecutively. There is a general trend toward higher transition temperatures as n increases. The highest n value for a bulk phase is three and is found when A(III) is Tl. This compound, Tl(2)Ba(2)Ca(2)Cu(3)O(10), has the highest transition temperature( approximately 125 K) of any presently known bulk superconductor. The structure of Tl(2)Ba(2)Ca(2)Cu(3)O(10) has been determined from single-crystal x-ray diffraction data and is tetragonal, with a = 3.85 A and c = 35.9 A. No superstructure is observed, and the material is essentially twin-free. Electron microscopy in the Tl/Ba/Ca/Cu/O system has revealed intergrowths where n = 5; such regions may well be responsible for the superconducting onset behavior observed in this system at about 140 K.     

Structure of the hydrated alpha-Al(2)O(3) (0001) surface

The physical and chemical properties of the hydrated alpha-Al(2)O(3) (0001) surface are important for understanding the reactivity of natural and synthetic aluminum-containing oxides. The structure of this surface was determined in the presence of water vapor at 300 kelvin by crystal truncation rod diffraction at a third-generation synchrotron x-ray source. The fully hydrated surface is oxygen terminated, with a 53% contracted double Al layer directly below. The structure is an intermediate between alpha-Al(2)O(3) and gamma-Al(OH)(3), a fully hydroxylated form of alumina. A semiordered oxygen layer about 2.3 angstroms above the terminal oxygen layer is interpreted as adsorbed water. The clean alpha-Al(2)O(3) (0001) surface, in contrast, is Al terminated and significantly relaxed relative to the bulk structure. These differences explain the different reactivities of the clean and hydroxylated surfaces.     

Pecoraite, Ni6Si4O10(OH)8, Nickel Analog of Clinochrysotile, Formed in the Wolf Creek Meteorite

Pecoraite is a new phase in the natural system H(2)O-NiO-MgOSiO(2), the nickel analog of clinochrysotile. It occurs in cracks in the Wolf Creek meteorite in Australia where it was formed under hydrothermal conditions. Particles of pecoraite are very small curved plates which have begun to coil; some have achieved spiral form.     

Ordering of V2+, Mn2+, and Fe3+ Ions in Zoisite, Ca2Al3Si3O12(OH)

The presence of very small amounts of Mn(2+), V(2+), and Fe(3+) ions in zoisite can be easily detected by the electron paramagnetic resonance technique at room temperature. The Mn(2+) and Fe(3+) ions are completely ordered and are probably located in the Ca(1)- and Al(II)-sites, respectively, whereas the V(2+) ions probably occupy both Ca(1)- and Ca(2)-sites, with a preference for the Ca(1)-site.     

Crystal Structure, Bonding, and Phase Transition of the Superconducting Na2CsC60 Fulleride

The crystal structure of superconducting Na(2)CsC(60) was studied by high-resolution powder neutron diffraction between 1.6 and 425 K. Contrary to the literature, the structure at low temperatures is primitive cubic [See equation in the PDF file], isostructural with pristine C(60). Anticlockwise rotation of the C(60) units by 98 degrees about [111] allows simultaneous optimization of C(60)-C(60) and alkali-fulleride interactions. Optimal Na(+)-C(60)(3-) coordination is achieved with each sodium ion located above one hexagon face and three hexagon-hexagon fusions of neighboring fulleride ions (coordination number 12). Reduction of the C(60) molecule lengthens the hexagon-hexagon fusions and shortens the pentagon-hexagon fusions (to approximately 1.43 angstroms). On heating, Na(2)CsC(60) undergoes a phase transition to a face-centered-cubic [See equation in the PDF file] phase, best modeled as containing quasi-spherical C(60)(3-) ions. The modified structure and intermolecular potential provide an additional dimension to the behavior of superconducting fullerides and should sensitively affect their electronic and conducting properties.     

B3N3H6与氟代甲烷形成的氢键和双氢键的理论研究

运用量子化学从头算方法研究了B3N3H6与氟代甲烷HxCF4-x(x=1～3)之间形成的双氢键B-H...H-C和传统氢键N-H...F. 结果表明, 双氢键作用使BH键长增大与伸缩振动频率红移, 以及使CH键长减短与频率蓝移; 而传统氢键的作用使NH键长增大与频率红移. 电子密度拓扑性质分析表明这些相互作用具有氢键的基本特征. 自然键轨道分析表明分子内与分子间超共轭和重杂化理论可以解释这些氢键的形成机制.     

同阶子群个数之集为{1 , 3 , 4 }的有限群

设G是一个有限群.n(G)表示群G中所有同阶子群的个数组成的集合.得出了当n(G)={1,3,4}时G的所有Sylow子群的结构.     

Long-range incommensurate charge fluctuations in (Y,Nd)Ba2Cu3O(6+x)

The concept that superconductivity competes with other orders in cuprate superconductors has become increasingly apparent, but obtaining direct evidence with bulk-sensitive probes is challenging. We have used resonant soft x-ray scattering to identify two-dimensional charge fluctuations with an incommensurate periodicity of ~3.2 lattice units in the copper-oxide planes of the superconductors (Y,Nd)Ba(2)Cu(3)O(6+)(x), with hole concentrations of 0.09 to 0.13 per planar Cu ion. The intensity and correlation length of the fluctuation signal increase strongly upon cooling down to the superconducting transition temperature (T(c)); further cooling below T(c) abruptly reverses the divergence of the charge correlations. In combination with earlier observations of a large gap in the spin excitation spectrum, these data indicate an incipient charge density wave instability that competes with superconductivity.