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- Title
Trimorphic TaCrP – A diffraction and <sup>31</sup>P solid state NMR spectroscopic study.
- Authors
Paulsen, Christian; Gerdes, Josef Maximilian; Svitlyk, Volodymyr; Reimann, Maximilian Kai; Rabenbauer, Alfred; Nilges, Tom; Hansen, Michael Ryan; Pöttgen, Rainer
- 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.
- Subjects
X-ray powder diffraction; PHASE transitions; NUCLEAR magnetic resonance spectroscopy; RIETVELD refinement; DIFFERENTIAL scanning calorimetry; MAGNETIC susceptibility; SYNCHROTRONS
- Publication
Zeitschrift für Kristallographie. Crystalline Materials, 2023, Vol 238, Issue 3/4, p105
- ISSN
2194-4946
- Publication type
Article
- DOI
10.1515/zkri-2022-0070