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The calcium oxotellurate(IV) nitrates Ca5Te4O12(NO3)2(H2O)2 and Ca6Te5O15(NO3)2

Non-classic order/disorder polytypism and a rigid framework structure

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Abstract

Single crystals of two novel calcium oxotellurate(IV) nitrates were grown under hydrothermal conditions and were structurally characterized by X-ray diffraction. Ca\(_5\)Te\(_4\text {O}_{12}\)(NO\(_3\))\(_2\)(H\(_2\)O)\(_2\) [\(Cc\), \(Z=4\), \(a=25.258(3)\) Å, \(b=5.7289(7)\) Å, \(c=17.0066(19)\) Å, \(\beta =124.377(2)^{\circ}\), \(R[F^2 > 2\sigma (F^2)]=0.043\), 4083 \(F^2\) data, 281 parameters] can be described as a non-classic order/disorder (OD) structure, which fulfills the basic principle of OD theory, viz. local equivalence of polytypes, but does not strictly follow the vicinity condition (VC) of OD theory. The structure is made up from an alternating stacking of non-polar layers composed of isolated [TeO\(_3\)] units and Ca\(^{2+}\) ions and polar layers containing NO\(_3^-\) ions and water molecules. The electron lone-pairs of the [TeO\(_3\)] units protrude into the free space of the anion/water layers. The crystal under investigation was a non-classic OD-twin of domains of a maximum degree of order (MDO). At the twin plane a fragment of the second MDO polytype is located. The main building blocks of Ca\(_6\)Te\(_5\text {O}_{15}\)(NO\(_3\))\(_2\) [\(P2_1/c\), \(Z=4\), \(a=15.494(2)\) Å, \(b=5.6145(7)\) Å, \(c=39.338(4)\) Å, \(\beta =142.480(5)^{\circ}\), \(R[F^2 > 2\sigma (F^2)]=0.043\), 3026 \(F^2\) data, 307 parameters] are isolated [TeO\(_3\)] units and Ca\(^{2+}\) ions which are connected to a three-dimensional framework perforated by channels in which the N atoms of the nitrate anions are located and the electron lone-pairs of the [TeO\(_3\)] units protrude. The structure can topologically be derived from the structure of Ca\(_5\)Te\(_4\text {O}_{12}\)(NO\(_3\))\(_2\)(H\(_2\)O)\(_2\) by removing the water molecules and connecting the CaTeO\(_3\) layers with additional [TeO\(_3\)] units and Ca\(^{2+}\) ions.

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Acknowledgments

The X-ray centre of the Vienna University of Technology is acknowledged for providing access to the single-crystal and powder diffractometers. The authors wish to thank two anonymous reviewers. Their critical comments along with the efforts of guest editor Manfred Wildner helped to improve the manuscript.

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  1. Institute for Chemical Technology and Analytics, Division of Structural Chemistry, Vienna University of Technology, Getreidemarkt 9/164-SC, 1060, Vienna, Austria

    Berthold Stöger & Matthias Weil

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  1. Berthold Stöger
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  2. Matthias Weil
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Correspondence to Berthold Stöger or Matthias Weil.

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Editorial handling: G. Giester and M. Wildner

Dedicated to Prof. Josef Zemann on the occasion of his 90th birthday.

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Stöger, B., Weil, M. The calcium oxotellurate(IV) nitrates Ca5Te4O12(NO3)2(H2O)2 and Ca6Te5O15(NO3)2 . Miner Petrol 107, 253–263 (2013). https://doi.org/10.1007/s00710-012-0259-x

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