Ab initio Structure Determination of Barium Periodate, Ba5I2O12, from Powder XRD Data. Issue 15 (6th August 2014)

• Record Type: Journal Article
• Authors: Kubel, Frank; Pantazi, Mariana; Hagemann, Hans
• Is Part Of: Zeitschrift für anorganische und allgemeine Chemie. Volume 640:Issue 15(2014)
• Page Start: 3074
• Page End: 3077
• Publication Date: 2014-08-06
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry -- Periodicals; 540
• DOI: 10.1002/zaac.201400207
• Languages: English
• ISSNs: 0044-2313

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>The compound Ba₅I₂O₁₂ was synthesized by heating a precipitate of dissolved Ba(OH)₂<bold>·</bold>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 <italic>a</italic> = 19.7474(2) Å, <italic>b</italic> = 5.9006(1) Å and <italic>c</italic> = 10.5773(1) Å. The final <italic>R</italic>_Bragg value in space group <italic>Pnma</italic> (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.</p> </abstract>