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  • 1
    Electronic Resource
    Electronic Resource
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 54 (1998), S. 704-706 
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 54 (1998), S. 1064-1066 
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Synchrotron X-ray and neutron powder diffraction experiments on Sr(OH)I, Sr(OD)I and Ba(OD)I have been performed at ambient temperature. The structure data obtained by Rietveld refinement confirm the laurionite-type structure {Pnma, Z = 4; RI = 5.9, 7.9 and 7.8%; a = 7.7294 (1), b = 4.24697 (7) and c = 10.7374 (1) Å [Sr(OH)I]; a = 7.7303 (8), b = 4.2465 (4) and c = 10.7399 (10) Å [Sr(OD)I]; a = 8.0291 (9), b = 4.4961 (5) and c = 11.0196 (16) Å [Ba(OH)I]; a = 8.0203 (13), b = 4.4912 (7) and c = 11.0193 (14) Å [Ba(OD)I]} proposed from IR and Raman spectra. In contrast to the respective lead compound, only very weak hydrogen bonds are formed. The strength of the hydrogen bonds of OH− ions in condensed material is discussed with respect to intermolecular H...Y distances, furcation of the bonds and M—O bond lengths (synergetic effect). The longest H...Y distances (Y′ = Cl, Br, I), for which hydrogen bonds due to OH− have been established, are 2.80, 2.90 and 3.25 Å, respectively.
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  • 4
    Electronic Resource
    Electronic Resource
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 52 (1996), S. 2660-2662 
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 27 (1999), S. 41-46 
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Semiempirical band structure calculations were performed on several skutterudite-type compounds by using the extended Hückel method. Starting with the molecular orbital calculations on isolated P4 and As4 rings, the reason for the band dispersions of the skutterudites was found to be the interactions between the nonmetal atoms. Both the intermolecular and the intramolecular interactions between the phosphorus atoms are stronger than those between the arsenic atoms. Hence, the dispersion of the bands in CoP3 is larger than that in CoAs3. The COOP (crystal orbital overlap population) integrals of the intramolecular P-P bonds reveal the relation between the valence electron count and the observed bond lengths. The P-P bonds in the skutterudite-type compounds like TP3 (T = Co, Rh, Ir) become stronger by reduction as in NiP3 and weaker by oxidation as in RT4X12 (X = P, As, Sb; R = alkaline earth or rare earth metals) because the bands near the Fermi level are bonding. The electronic reason for the geometric distortion of the Ge2Y2 (Y = S, Se) units of mixed skutterudites TGe1.5Y1.5 is caused by an electron pair gap on germanium, which corresponds to low electron density perpendicular to the ring plane on the germanium atoms.
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 23 (1996), S. 497-502 
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Lattice dynamical calculations of the pyrite FeS2 were performed using the polarizable-ion model (PIM) with different sets of short-range force constants. Not until the mean deviations between the observed and the calculated phonon energies become smaller than 3 cm-1, the true force field can be established. In the case of only slightly greater deviations, the force fields computed differ strongly being without any physical meaning. The results are discussed with respect to the force constants K i , F i , and H i , the effective dynamic charges and polarizabilities of the atoms involved, and the eigenvectors and potential energy distributions of the phonon modes. The most important short-range force constants are K 1 (Fe-S stretching): 0.5 N cm-1, K 2 (internal stretching of the S2 units): 1.0 N cm-1, F 1 (Fe....Fe stretching): 0.2 N cm-1, which indicate repulsive interactions of Fe atoms due to the occupied t 2g orbitals despite the relatively large Fe⋯Fe distances of 383 pm, and F 2 and F 3 (both intermolecular S2⋯S2 interactions): 0.2 N cm-1. The great TO/LO splittings of some of the IR allowed phonon modes (species F u) are caused by the large polarizabilities (2.4.106 and 3.3.106 pm3) of the atoms involved rather than by their effective charges (Fe: 0.2 e).
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  • 7
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 621 (1995), S. 1600-1604 
    ISSN: 0044-2313
    Keywords: Dimanganese tin tetrasulfide ; crystal structure ; magnetism ; IR ; Raman ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Structure Redetermination and Magnetic Studies on Mn2SnS4The crystal structure of Mn2SnS4 was redetermined by single crystal and powder X-ray studies. It has a deficient NaCl superstructure crystallizing in the orthorhombic space group Cmmm proposed by Wintenberger and Jumas in 1980 (Z = 2, a = 740.7(1), b = 1047.5(1) and c = 366.7(2) pm, Rf = 1.4% for 266 unique reflections with I 〉 0σ1). Some additional reflections, which are not compatible with this cell, can be refined assuming formation of twinned trilling crystals. Mn2SnS4 undergoes antiferromagnetic ordering below 160 K. The effective magnetic moment μeff of Mn2+ is 5.92 B.M. The IR and Raman spectra display 5 and 3 bands in the range 150-320 cm-1, respectively.
    Notes: Die Kristallstruktur von Mn2SnS4 wurde mittels Röntgeneinkristall- und Röntgenpulver-Messungen nachbestimmt. Mn2SnS4 besitzt eine defiziente NaCl-Überstruktur und kristallisiert, wie von Wintenberger und Jumas [6] vorgeschlagen, in der orthorhombischen Raumgruppe Cmmm (Rf = 1,4% für 266 unabhängige Reflexe mit I 〉 0σ1). Die in dieser Zelle nicht indizierbaren Reflexe können unter der Annahme einer Mehrlingsbildung verfeinert werden. Das effektive magnetische Moment μeff von Mn2+ beträgt 5,92 B.M. Unterhalb 160 K liegt eine antiferromagnetische Ordnung vor. Die IR-und Raman-Spektren zeigen 5 bzw. 3 Banden im Bereich von 150-320 cm-1.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 845-852 
    ISSN: 0044-2313
    Keywords: Nickel orthoperiodate ; i.r., Raman spectra ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: NiH3IO6 · 6 H2O  -  Crystal Structures and Vibrational SpectraThe crystal structure of NiH3IO6 · 6 H2O has been determined by X-ray single-crystal diffraction (Pc, Z = 2, a = 516.74(9), b = 981.5(2), c = 1052.5(2) pm, β = 116.496(8)°) on the basis of 4169 unique reflections (R = 1.96%). The structure is built up of distorted Ni(H2O)62+ and H3IO62- octahedra linked by hydrogen bonding. IR and Raman spectra of both the title compound and isostructural MgH3IO6 · 6 H2O as well as of deuterated specimens are given. There are up to 14 different OH(OD) modes in the spectra of isotopically dilute samples due to the 15 different hydrogen positions of the structure. The internal modes of the meridional H3IO62- ions (pseudo C2v symmetry) are discussed with respect to that double T-shaped entity, which gives rise to only two instead of 3I—O, I—O(H), and OH stretches in the IR and Raman spectra, i.e. the same as for facial (C3v) structured ions.
    Notes: Die Kristallstruktur (Pc, Z = 2) von NiH3IO6 · 6 H2O wurde mittels Röntgen-Einkristallmessungen auf der Basis von 4169 symmetrieunabhängigen Reflexen bestimmt (R = 1,96%). IR- und Raman-Spektren von NiH3IO6 · 6 H2O und der isotypen Verbindung MgH3IO6 · 6 H2O sowie von deuterierten Präparaten werden mitgeteilt. Die Spektren isotypenverdünnter Proben zeigen bis zu 14 OH(OD)-Streckschwingungen entsprechend den 15 verschiedenen Wasserstoff-Positionen der Struktur. Die meridionalen H3IO62--Ionen (Pseudosymmetrie C2v) besitzen wegen der T-förmigen Anordnung der je 3 IO-und IOH-Gruppen nur je 2 IO-, IO(H)- und OH-Streckschwingungen in den IR- und Raman-Spektren und können daher schwingungsspektroskopisch nicht von H3IO62--Ionen mit facialer Struktur (C3v) unterschieden werden.
    Additional Material: 8 Ill.
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  • 9
    ISSN: 0044-2313
    Keywords: Magnesium iodate ; crystal structure ; Raman spectra ; high temperature Raman- and X-ray studies, thermal analyses ; lone-pair radius of iodine(V) ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Magnesium Iodate Decahydrate Mg(IO3)2 · 10 H2O - Crystal Structure, Raman Spectra, Thermal Decomposition, Lone-Pair Radius of Iodine(V)Mg(IO3)2 · 10 H2O crystallizes in the triclinic space group P1 (a = 654.25(9), b = 1109.8(2), c = 1176.7(2) pm; α = 105.470(8), β = 104.086(8), γ = 101.744(8)°; Z = 2). The structure has been determined by single-crystal X-ray diffraction at 273 K, and refined to a final R value of 0.0272 for 4372 observed reflections (I 〉 2σ(I)). The magnesium ions are coordinated to six different H2O molecules forming a slightly distorted octahedron with Mg—O distances varying between 202.2(2) and 211.6(3) pm. The hexaaquamagnesium ions are arranged parallel to (010). The two kinds of iodate ions and the four different “free” water molecules are filled between the layers thus formed.There are twenty independent hydrogen bonds with O … O distances from 268.7(3) to 287.6(4) pm. On the basis of all intermolecular I … I distances of iodates reported in the literature, 180 pm are recommended as van-der-Waals radius resp. lonepair radius of iodine(V). DSC and Raman spectroscopic experiments as well as high-temperature Raman and X-ray measurements were performed and are discussed with respect to the energetic and geometric distortion of the IO3- ions and the dehydration of the decahydrate via the tetrahydrate (308 K) to Mg(IO3)2 (428 K).
    Notes: Mg(IO3)2 · 10 H2O kristallisiert in der triklinen Raumgruppe P1 (a = 654,25(9), b = 1109,8(2), c = 1176,6(2) pm; α = 105,470(8), β = 104,086(8), γ = 101,744(8)°; Z = 2). Die Kristallstruktur wurde mit Hilfe von Röntgen-Einkristalldaten (MoKα) bestimmt (R = 2,72%, 4372 symmetrieunabhängige Reflexe mit I 〉 2σ(I)). Sie ist aus oktaedrischen [Mg(H2O)6]2+- und pyramidalen IO3--Ionen sowie 4 weiteren Kristallwassermolekülen aufgebaut. Die O … O-Abstände der Wasserstoffbrücken der 20 verschiedenen Wasserstoffatome betragen 268,7(3) - 287,6(7) pm. Aufgrund der intermolekularen I … I-Abstände der bisher bekannten Iodatstrukturen werden 180 pm als van-der-Waals- bzw. lone-pair-Radius von Iod(V) vorgeschlagen. Raman-Spektren von Mg(IO3)2 · 10 H2O und das Ergebnis von DSC-Messungen sowie Röntgen- und Raman-Heizaufnahmen werden mitgeteilt und in Hinblick auf die Verzerrung der Iodationen und die Dehydratation des Decahydrats über das Tetrahydrat (308 K) zu Mg(IO3)2 (428 K) diskutiert.
    Additional Material: 9 Ill.
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  • 10
    Publication Date: 1996-01-01
    Print ISSN: 2194-4946
    Electronic ISSN: 2196-7105
    Topics: Geosciences , Physics
    Published by De Gruyter
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