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

作者：Kubel Frank^*; Pantazi Mariana; Hagemann Hans

来源：Zeitschrift fur Anorganische und Allgemeine Chemie, 2014, 640(15): 3074-3077.

DOI：10.1002/zaac.201400207

• X-ray diffraction
• Barium periodate
• Ab initio structure determination

The compound Ba5I2O12 was synthesized by heating a precipitate of dissolved Ba(OH)(2)center dot 8H(2)O 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) angstrom, b = 5.9006(1) angstrom and c = 10.5773(1) angstrom. The final R-Bragg 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.

• 出版日期2014-12