Trimorphic TaCrP – A diffraction and 31P solid state NMR spectroscopic study

Christian Paulsen; Josef Maximilian Gerdes; Volodymyr Svitlyk; Maximilian Kai Reimann; Alfred Rabenbauer; Tom Nilges; Michael Ryan Hansen; Rainer Pöttgen

doi:10.1515/zkri-2022-0070

Published by De Gruyter (O) February 6, 2023

Trimorphic TaCrP – A diffraction and ³¹P solid state NMR spectroscopic study

Christian Paulsen , Josef Maximilian Gerdes , Volodymyr Svitlyk , Maximilian Kai Reimann , Alfred Rabenbauer , Tom Nilges , Michael Ryan Hansen and Rainer Pöttgen

From the journal Zeitschrift für Kristallographie - Crystalline Materials

https://doi.org/10.1515/zkri-2022-0070

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Abstract

The metal-rich phosphide TaCrP forms from the elements by step-wise solid state reaction in an alumina crucible (maximum annealing temperature 1180 K). TaCrP is trimorphic. The structural data of the hexagonal ZrNiAl high-temperature phase (space group P 6 ‾ 2 m ) was deduced from a Rietveld refinement. At room temperature TaCrP crystallizes with the TiNiSi type (Pnma, a = 623.86(5), b = 349.12(3), c = 736.78(6) pm, wR = 0.0419, 401 F² values, 20 variables) and shows a Peierls type transition below ca. 280 K to the monoclinic low-temperature modification (P12₁/c1, a = 630.09(3), b = 740.3(4), c = 928.94(4) pm, β = 132.589(5)°, wR = 0.0580, 1378 F² values, 57 variables). The latter phase transition is driven by pairwise Cr–Cr bond formation out of an equidistant chain in o-TaCrP. The phase transition was monitored via different analytical tools: differential scanning calorimetry, powder synchrotron X-ray diffraction, magnetic susceptibility measurements and ³¹P solid state NMR spectroscopy.

Keywords: Peierls distortion; phosphide; solid state NMR spectroscopy; superstructure; tantalum

Corresponding author: Rainer Pöttgen, Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, 48149 Münster, Germany, E-mail: pottgen@uni-muenster.de

Acknowledgements

We thank Dipl.-Ing. J. Kösters for the intensity data collections.

Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
Research funding: None declared.
Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2022-12-21

Accepted: 2023-01-26

Published Online: 2023-02-06

Published in Print: 2023-03-28

Trimorphic TaCrP – A diffraction and ³¹P solid state NMR spectroscopic study

Abstract

Acknowledgements

References

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