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


28 被引用数 (Scopus)


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.

ジャーナルJournal of Solid State Chemistry
出版ステータスPublished - 11月 2006

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • セラミックおよび複合材料
  • 凝縮系物理学
  • 物理化学および理論化学
  • 無機化学
  • 材料化学


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