Crystal structure of sibirskite (CaHBO3) by Monte Carlo simulation and Rietveld refinement

DOI 2 Citations 23 References Open Access
  • MIURA Hiroyuki
    Department of Natural History Sciences, Graduate School of Science, Hokkaido University
  • KUSACHI Isao
    Department of Earth Sciences, Faculty of Education, Okayama University

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Description

The crystal structure of sibirskite (CaHBO3) was solved by the Monte Carlo simulation using powder X-ray diffraction data and confirmed by the Rietveld refinement. The mineral sibirskite is monoclinic with space group P21/a and cell constants of a = 8.643(6), b = 9.523(2), c = 3.567(3) Å, and β = 119.23(3)°. The unit cell consists of independent atoms such as calcium, boron, hydrogen, and three oxygen atoms. The calcium atom is surrounded by six oxygen atoms in an octahedral coordination, and a symmetrical pair of edge-shared CaO6 octahedra forming a double chain elongates the crystallographic c axis. The CaO6 double chains are not directly connected to each other. The BO3 triangles are linked to one vertical and two shared oxygen atoms in three CaO6 double chains to form the sibirskite structure. Sibirskite is isostructural with nahcolite (NaHCO3), which consists of NaO6 double chains and CO3 triangles.

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Details 詳細情報について

  • CRID
    1390282681522881664
  • NII Article ID
    10020737259
  • NII Book ID
    AA11460926
  • DOI
    10.2465/jmps.071022g
  • ISSN
    13493825
    13456296
  • Text Lang
    en
  • Data Source
    • JaLC
    • Crossref
    • CiNii Articles
    • OpenAIRE
  • Abstract License Flag
    Disallowed

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