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Published on: October 12, 2019
Incommensurately modulated twin structure of nyerereite Na1.64K0.36Ca(CO3)2
Nadezhda B Bolotina1, Pavel N Gavryushkin2, Andrey V Korsakov2
1Shubnikov Institute of Crystallography, Federal Scientific Research Centre `Crystallography and Photonics' of Russian Academy of Sciences, Leninskii prosp. 59, 119333 Moscow, Russian Federation.
Abstract:
The incommensurately modulated twin structure of nyerereite Na1.64K0.36Ca(CO3)2 has been first determined in the (3 + 1)-dimensional symmetry group Cmcm(α00)00s with modulation vector q = 0.383a*. Unit-cell values are a = 5.062 (1), b = 8.790 (1), c = 12.744 (1) Å. Three orthorhombic components are related by threefold rotation about [001]. Discontinuous crenel functions are used to describe the occupation modulation of Ca and some CO3 groups. The strong displacive modulation of the O atoms in vertexes of such CO3 groups is described using x-harmonics in crenel intervals. The Na, K atoms occupy mixed sites whose occupation modulation is described in two ways using either complementary harmonic functions or crenels. The nyerereite structure has been compared both with the commensurately modulated structure of K-free Na2Ca(CO3)2 and with the widely known incommensurately modulated structure of γ-Na2CO3.
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