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

Kubel Frank; Pantazi Mariana; Hagemann Hans

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

机译：从粉末XRD数据从头开始确定高碘酸钡Ba5I2O12

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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.

机译：通过加热溶解的Ba（OH）（2）中心点8H（2）O和H5IO6的沉淀物来合成化合物Ba5I2O12。添加Rb 2 O以增加微晶尺寸。晶体结构是根据常规实验室X射线衍射数据确定的，方法是使用实空间结构求解方法，然后进行Rietveld精修。没有使用职位限制。结构分析给出了a = 19.7474（2）埃，b = 5.9006（1）埃和c = 10.5773（1）埃的正交各向异性。空间群Pnma（62）中的最终R-Bragg值为1.0％。可以通过形成几乎五边形孔的金属和碘排列的层来描述该结构。拉曼测量值与两个IO6八面体相关。观察到另外两种高碘酸钡模式并标出了索引。

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《Zeitschrift fur Anorganische und Allgemeine Chemie》 |2014年第15期|共4页
作者
Kubel Frank; Pantazi Mariana; Hagemann Hans;
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正文语种 eng
中图分类化学;
关键词
X-ray diffraction; Barium periodate; Ab initio structure determination;

机译：X射线衍射;高碘酸钡;从头算结构;

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1. Ab initio Structure Determination of Barium Periodate, Ba5I2O12, from Powder XRD Data [J] . Kubel Frank, Pantazi Mariana, Hagemann Hans Zeitschrift fur Anorganische und Allgemeine Chemie . 2014,第15期

机译：从粉末XRD数据从头开始确定高碘酸钡Ba5I2O12
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Ab initio Structure Determination of Barium Periodate, Ba5I2O12, from Powder XRD Data

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