Ordering of calcium and vacancies in calcium catapleiite CaZr[Si{sub 3}O{sub 9}] • 2H{sub 2}O
- Russian State Geological Prospecting University (Russian Federation)
- Russian Academy of Sciences, Institute of Problems of Chemical Physics (Russian Federation)
- Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)
- Russian Academy of Sciences, Nesmeyanov Institute of Organoelement Compounds (Russian Federation)
- Russian Academy of Sciences, Vernadsky Institute of Geochemistry and Analytical Chemistry (Russian Federation)
A sample of holotypic calcium catapleiite from the Burpala alkaline massif (Northern Baikal, Russia) is studied by single crystal X-ray analysis at 120 K and IR spectroscopy. The empirical formula of calcium catapleiite is Ca{sub 0.97}Na{sub 0.02}Zr{sub 1.01}Si{sub 3}O{sub 9} • 2H{sub 2}O (Z = 4). The X-ray diffraction study confirms the orthorhombic unit cell with the following parameters: a = 7.406(1), b = 12.687(1), and c = 10.112(1) Å; V = 950.1(2) Å{sup 3}; space group Pbnn. The crystal structure is refined in the anisotropic approximation of atomic displacement parameters using 1177 reflections with I > 2σ(I) to the final R = 2.91%. The structure of calcium catapleiite under study is based on the microporous heteropolyhedral framework formed by ZrO{sub 6} octahedra and threemembered silicon–oxygen rings [Si{sub 3}O{sub 9}]. It is on the whole analogous to the structures of the samples studied earlier, but differs from them by a high degree of ordering of calcium and vacancies at extraframework positions. The distribution of calcium over Ca1 and Ca2 positions in the calcium catapleiite structure leads to the formation of zigzag chains of the …Ca1–Zr–Ca1–Zr… and …Ca2–h–Ca2–□… types. Low occupancy of the Ca2 position and its alternation with the vacancy are prerequisites for potential Ca{sup 2+} cationic conduction.
- OSTI ID:
- 22645526
- Journal Information:
- Crystallography Reports, Journal Name: Crystallography Reports Journal Issue: 3 Vol. 61; ISSN CYSTE3; ISSN 1063-7745
- Country of Publication:
- United States
- Language:
- English
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