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Ab initio Structure Determination of Barium Periodate, Ba5I2O12, from Powder XRD Data

Pantazi, Mariana
Published in Zeitschrift für anorganische und allgemeine Chemie. 2014, vol. 640, no. 15, p. 3074-3077
Abstract The compound Ba5I2O12 was synthesized by heating a precipitate of dissolved Ba(OH)2·8H2O and H5IO6. Rb2O was added to increase the crystallite size. The crystal structure was determined from conventional laboratory X-ray diffraction data by using a real-space structure solution approach followed by a Rietveld refinement. No constraints on positions were used. The structure analysis gave an orthorhombic symmetry with a = 19.7474(2) Å, b = 5.9006(1) Å and c = 10.5773(1) Å. The final RBragg value in space group Pnma (62) was 1.0 %. The structure can be described by layers of a metal and iodine arrangement forming almost pentagonal holes. Raman measurements were correlated with the two IO6 octahedra. Two further barium periodate patterns were observed and indexed.
Keywords X-ray diffractionBarium periodateAb initio structure determination
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Other version: http://doi.wiley.com/10.1002/zaac.201400207
Research group Groupe Hagemann
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KUBEL, Frank, PANTAZI, Mariana, HAGEMANN, Hans-Rudolf. Ab initio Structure Determination of Barium Periodate, Ba5I2O12, from Powder XRD Data. In: Zeitschrift für anorganische und allgemeine Chemie, 2014, vol. 640, n° 15, p. 3074-3077. https://archive-ouverte.unige.ch/unige:43535

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Deposited on : 2014-12-16

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