Incommensurately modulated twin structure of nyerereite Na1.64K0.36Ca(CO3)(2)

作者：Bolotina Nadezhda B^*; Gavryushkin Pavel N; Korsakov Andrey V; Rashchenko Sergey V; Seryotkin Yurii V; Golovin Alexander V; Moine Bertrand N; Zaitsev Anatoly N; Litasov Konstantin D

来源：Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials, 2017, 73(2): 276-284.

DOI：10.1107/S2052520616020680

• minerals
• carbonates
• nyerereite
• X-ray analysis
• incommensurately modulated structures
• twinning

The incommensurately modulated twin structure of nyerereite Na1.64K0.36Ca(CO3)(2) has been first determined in the (3 + 1)- dimensional symmetry group Cmcm(alpha 00)00s with modulation vector q = 0.383a*. Unit-cell values are a = 5.062 (1), b = 8.790 (1), c = 12.744 (1) angstrom. 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 gamma-Na2CO3.

• 出版日期2017-4