Received 3 June 2013
The crystal structure of katayamalite, ideally KLi3Ca7Ti2(SiO3)12(OH)2 (potassium trilithium heptacalcium dititanium dodecasilicate dihydroxide), was previously reported in triclinic symmetry (C-1), with isotropic displacement parameters for all atoms and without the H-atom position [Kato & Murakami (1985). Mineral. J. 12, 206-217]. The present study redetermines the katayamalite structure with monoclinic symmetry (space group C2/c) based on single-crystal X-ray diffraction data from a sample from the type locality, Iwagi Island, Ehime Prefecture, Japan, with anisotropic displacement parameters for all non-H atoms, and with the H atoms located by difference Fourier analysis. The structure of katayamalite contains a set of six-membered silicate rings interconnected by sheets of Ca atoms on one side and by an ordered mixture of Li, Ti and K atoms on the other side, forming layers which are stacked normal to (001). From the eight different metal sites, three are located on special positions, viz. one K and one Li atom on twofold rotation axes and one Ca atom on an inversion center. The Raman spectrum of kataymalite shows a band at 3678 cm-1, similar to that observed for hydroxyl-amphiboles, indicating no or very weak hydrogen bonding.
For previous work on katayamalite, see: Kato & Murakami (1985). For minerals isostructural with or similar to katayamalite, see: Dusmatov et al. (1975); Fleischer et al. (1976); Menchetti & Sabelli (1979); Baur & Kassner (1992); Pautov et al. (2010). For Raman spectroscopic measurements on cyclosilicates and amphyboles, see: Alvarez & Coy-Yll (1978); Hawthorne (1983); Kim et al. (1993); Yang & Evans (1996); Frost & Pinto (2007).
Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: Xtal-Draw (Downs & Hall-Wallace, 2003); software used to prepare material for publication: publCIF (Westrip, 2010).
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2749 ).
The authors gratefully acknowledge the Arizona Science Foundation, and the Brazilian government (CNPq 202469/ 2011-5), for the funding support of this study.
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