Experimental evidence of static disorder of carbonate ions in Ba-doped calcite

Shiho Marugata, Hiroyuki Kagi, Yuta Ijichi, Kazuki Komatsu, Xianyu Xue, Kazumasa Sugiyama


1 被引用数 (Scopus)


Incorporation of structurally incompatible Ba2+ into calcite by crystallization via amorphous calcium carbonate induces extinction of 113 reflection in X-ray diffraction patterns even at room temperature. Recently, this phenomenon has been hypothesized as deriving from the static disorder of CO32− in Ba-doped calcite, creating a marked increase in the unit-cell volume. To clarify this hypothesis by experiments, behaviors of CO32− and local structures in Ba-doped calcite samples were investigated. Powder X-ray diffraction (XRD) and differential scanning calorimetry (DSC) indicate that CO32− ions in Ba-doped calcite are disordered, even at 91K. 13C MAS NMR spectra suggest that Ba atoms in calcite are substituted randomly for Ca atoms. The Ca K-edge X-ray absorption fine structure (XAFS) and the IR absorption spectra indicated reduction of CO32− symmetry with increasing Ba content. These local structure changes by incorporation of incompatible Ba2+ into calcite cause static disorder of CO32− at room temperature.

ジャーナルJournal of Solid State Chemistry
出版ステータスPublished - 8月 2022

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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