The (3+3) commensurately modulated structure of the uranyl silicate mineral swamboite-(Nd), Nd0.333[(UO2)(SiO3OH)](H2O)2.41

The (3+3) commensurately modulated structure of the uranyl silicate mineral swamboite-(Nd),... AbstractThe uranyl mineral swamboite has been redefined to swamboite-(Nd) and its structure has been solved and refined as a commensurate structure in six-dimensional superspace. The structure is monoclinic, superspace group P21/m(a1,b1,g1)00(−a1,b1,g1)00 (a2,0,g2)0s, cell parameters a=6.6560(3), b=6.9881(5), c=8.8059(6), c=11.3361(16) Å, β=102.591(5)°, modulation wave-vectors q1=1/3 1/3 0; q2=−1/3 1/3 0; q3=1/2 0 1/2. The structure was refined from 8717 reflections to a final R=0.0610. The model includes modulation both of atomic positions and displacement parameters, as well as occupancy waves. The structure is based upon uranyl-silicate sheets of uranophane topology alternating with an interlayer of partly occupied Nd3+ sites and H2O molecules. The strong (3+3) dimensional modulation of the structure originates from the distribution of the Nd-dominated sites and further accommodation of the suitable geometry within the sheets and charge distribution within the structure. The separation distances between the corresponding occupied Nd sites are rationals of the super-cell vectors corresponding to the modulation vectors of the structure. The case of swamboite-(Nd) is the first example of a modulated structure within the oxysalts of U6+. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Zeitschrift für Kristallographie - Crystalline Materials de Gruyter

The (3+3) commensurately modulated structure of the uranyl silicate mineral swamboite-(Nd), Nd0.333[(UO2)(SiO3OH)](H2O)2.41

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Publisher
De Gruyter
Copyright
©2018 Walter de Gruyter GmbH, Berlin/Boston
ISSN
2196-7105
eISSN
2196-7105
D.O.I.
10.1515/zkri-2017-2119
Publisher site
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Abstract

AbstractThe uranyl mineral swamboite has been redefined to swamboite-(Nd) and its structure has been solved and refined as a commensurate structure in six-dimensional superspace. The structure is monoclinic, superspace group P21/m(a1,b1,g1)00(−a1,b1,g1)00 (a2,0,g2)0s, cell parameters a=6.6560(3), b=6.9881(5), c=8.8059(6), c=11.3361(16) Å, β=102.591(5)°, modulation wave-vectors q1=1/3 1/3 0; q2=−1/3 1/3 0; q3=1/2 0 1/2. The structure was refined from 8717 reflections to a final R=0.0610. The model includes modulation both of atomic positions and displacement parameters, as well as occupancy waves. The structure is based upon uranyl-silicate sheets of uranophane topology alternating with an interlayer of partly occupied Nd3+ sites and H2O molecules. The strong (3+3) dimensional modulation of the structure originates from the distribution of the Nd-dominated sites and further accommodation of the suitable geometry within the sheets and charge distribution within the structure. The separation distances between the corresponding occupied Nd sites are rationals of the super-cell vectors corresponding to the modulation vectors of the structure. The case of swamboite-(Nd) is the first example of a modulated structure within the oxysalts of U6+.

Journal

Zeitschrift für Kristallographie - Crystalline Materialsde Gruyter

Published: Mar 28, 2018

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