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Title

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

Authors
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
Structures
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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