Charge states of Ca atoms in β-dicalcium silicate

Kazuhiro Mori, Ryoji Kiyanagi, Masao Yonemura, Kenji Iwase, Takashi Sato, Keiji Itoh, Masaaki Sugiyama, Takashi Kamiyama, Toshiharu Fukunaga

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

In order to study the crystal structure of β - Ca2 SiO4, time-of-flight neutron powder diffraction experiments were carried out at temperatures between room temperature (RT) and 600 °C. Rietveld refinement at RT has shown that β - Ca2 SiO4 is monoclinic based on P21/n symmetry and two different types of Ca sites, Ca(1) and Ca(2). All interatomic distances within 3 Å were calculated, with the valences of Ca(1) with seven Ca{single bond}O bonds and Ca(2) with eight were estimated to be 1.87+ and 2+ by the Zachariasen-Brown-Altermatt formula (bond valence sum). Applying charge neutrality the two charge states of Ca in β - Ca2 SiO4 are [Ca(1)SiO4]2- and Ca(2)2+, respectively. Furthermore, the [Ca(1)SiO4]2- unit has the shortest Ca-O distance, and its length kept constant at 2.23 Å at all temperatures. In the short-range structure analysis at RT, the shortest Ca-O bond was also observed in a radial distribution function. These results imply that the [Ca(1)SiO4]2- unit has covalency on the shortest Ca-O in addition to Si-O.

Original languageEnglish
Pages (from-to)3286-3294
Number of pages9
JournalJournal of Solid State Chemistry
Volume179
Issue number11
DOIs
Publication statusPublished - Nov 1 2006
Externally publishedYes

Keywords

  • Bond valence sum
  • Crystal structure
  • Neutron powder diffraction
  • Radial distribution function
  • Rietveld analysis
  • Short-range structure
  • β - Ca SiO

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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  • Cite this

    Mori, K., Kiyanagi, R., Yonemura, M., Iwase, K., Sato, T., Itoh, K., Sugiyama, M., Kamiyama, T., & Fukunaga, T. (2006). Charge states of Ca atoms in β-dicalcium silicate. Journal of Solid State Chemistry, 179(11), 3286-3294. https://doi.org/10.1016/j.jssc.2006.06.018