0000000000790730
AUTHOR
Werner H. Baur
Scolecite, Part I: Refinement of high-order data, separation of internal and external vibrational amplitudes from displacement parameters
A single crystal of scolecite, CaAl2Si3O10· 3H2O, was studied by X-ray diffraction methods at room temperature. The intensities were measured with MoKα radiation (λ=0.71069 A) in a complete sphere of reflection up to sinθ/λ=0.9 A−1. The structure was refined in the pseudo-orthorhombic setting of space group F1d1 instead of the conventional setting Cc for better comparison with natrolite (Fdd2). The cell parameters are: a=18.502(1) A, b=18.974(2) A, c=6.525(1) A, β=90.615(7)°, V=2290.6(3) A3, Z=8. A refinement of high-order diffraction data yielded residuals of R(F)=0.9%, R w (F)=0.9%, GoF=1.73 for 1831 high-angle reflections (0.7≤sinθ/λ≤0.9 A−1) and R(F)=1.2%, R w (F)=1.4%, GoF=3.22 for all…
Prehnite: Structural similarity of the monoclinic and orthorhombic polymorphs and their Si/Al ordering
Abstract Two modifications of the naturally occurring mineral prehnite, Ca 2 Al(Si 3 AlO 10 )(OH) 2 , are characterized by precise single crystal diffraction methods. The two forms are topologically identical. They differ only in the siting of one Al and one Si atom per unit cell: these switch their places in two of the tetrahedrally coordinated sites. This appears to be the only known case where a silicate occurs with two differently ordered tetrahedral distributions of Al and Si atoms. The two forms are not polytypes according to the current definition of polytypes. The two modifications are so similar to each other that they differ only in the eighth coordination sphere.
Crystal Structure of the Microwave Dielectric Resonator Ba2Ti9O20
A single-crystal X-ray study of dibarium nonatitanate, Ba2Ti9O20, yielded the triclinic space group P 1 with a=0.7471(1), b= 1.4081(2), c= 1.4344(2) nm, α=89.94(2)°, β= 79.43(2)°, γ= 84.45(2)°, V = 1.476 nm3 Z = 4, and Dx= 4.61 Mg/m3. A refinement of atomic coordinates and isotropic thermal parameters led to a residual of 0.03. The structure consists of hexagonally closest-packed layers of Ba and O atoms in the sequence (hch)3. All Ti atoms reside in octahedral interstices of this closest packing. The various Ti coordination octahedra share only edges and corners with each other. One-half of the Ba atoms is twelve-coordinated by oxygen atoms, the other half is eleven-coordinated.
ChemInform Abstract: Crystal Structure of the Microwave Dielectric Resonator Ba2Ti9O20.
A single-crystal X-ray study of dibarium nonatitanate, Ba2Ti9O20, yielded the triclinic space group P 1 with a=0.7471(1), b= 1.4081(2), c= 1.4344(2) nm, α=89.94(2)°, β= 79.43(2)°, γ= 84.45(2)°, V = 1.476 nm3 Z = 4, and Dx= 4.61 Mg/m3. A refinement of atomic coordinates and isotropic thermal parameters led to a residual of 0.03. The structure consists of hexagonally closest-packed layers of Ba and O atoms in the sequence (hch)3. All Ti atoms reside in octahedral interstices of this closest packing. The various Ti coordination octahedra share only edges and corners with each other. One-half of the Ba atoms is twelve-coordinated by oxygen atoms, the other half is eleven-coordinated.