Published in

International Union of Crystallography, Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2(73), p. 276-284, 2017

DOI: 10.1107/s2052520616020680

Links

Tools

Export citation

Search in Google Scholar

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

This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Green circle
Published version: archiving allowed
Data provided by SHERPA/RoMEO

Abstract

The incommensurately modulated twin structure of nyerereite Na1.64K0.36Ca(CO3)2has been first determined in the (3 + 1)-dimensional symmetry groupCmcm(α00)00swith modulation vectorq= 0.383a*. Unit-cell values area= 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 CO3groups. The strong displacive modulation of the O atoms in vertexes of such CO3groups 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)2and with the widely known incommensurately modulated structure of γ-Na2CO3.