Home > Publications database > Ferroelectricity of Phenazine--Chloranilic Acid at T = 100 K > print

001     192611
005     20250730144906.0
024 7 _ |2 doi
|a 10.1007/s10870-014-0527-1
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024 7 _ |2 ISSN
|a 0277-8068
024 7 _ |2 ISSN
|a 0308-4086
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|a 1074-1542
024 7 _ |2 ISSN
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037 _ _ |a PUBDB-2014-04193
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|a Noohinejad, Leila
|b 0
245 _ _ |a Ferroelectricity of Phenazine--Chloranilic Acid at T = 100 K
260 _ _ |a Dordrecht [u.a.]
|b Springer Science + Business Media B.V
|c 2014
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336 7 _ |2 BibTeX
|a ARTICLE
520 _ _ |a The co-crystal of phenazine (Phz) and chloroanilic acid (H2ca) is ferroelectric below the temperature TIc=253 K (FE-I phase). Upon cooling, two more phase transitions involve a further reduction of symmetry, until Phz-H 2 ca is triclinic in the second ferroelectric phase (FE-II phase) stable below TIIc= 137 K. Ferroelectricity in all low-temperature phases is believed to be related to partial proton transfer within the hydrogen bonds between the molecules Phz and H2ca . Here we present the crystal structure of the FE-II phase at T=100 K. Experimental positions of hydrogen atoms indicate that ferroelectricity is mainly governed by half of the hydrogen-bonded chains, whereby proton transfer is observed within one of the two hydrogen bonds in which each molecule participates. A simple point charge model quantitatively reproduces the polarisation of this material. However, a possible contribution to the polarisation is proposed of the O–H ⋯ N hydrogen bonds of the second half of the mixed chains, which show elongated O–H bonds similar to those in the FE-I phase. The twofold superstructure with P1 symmetry was successfully solved as commensurately modulated structure employing the monoclinic superspace group P21(1/2σ21/2)0 . The latter shows that the distortions at low temperatures follow a single normal mode of the space group P21 of the FE-I phase, and it thus explains that the direction of the polarisation remains close to the monoclinic axis, despite the lowering towards triclinic symmetry
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700 1 _ |0 P:(DE-H253)PIP1008631
|a Mondal, Swastik
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700 1 _ |0 P:(DE-H253)PIP1008710
|a Wölfel, Alexander
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|a Ali, Sk Imran
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700 1 _ |0 P:(DE-H253)PIP1008632
|a Schönleber, Andreas
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700 1 _ |0 P:(DE-H253)PIP1008136
|a van Smaalen, Sander
|b 5
|e Corresponding Author
773 _ _ |0 PERI:(DE-600)1491232-6
|a 10.1007/s10870-014-0527-1
|g Vol. 44, no. 8, p. 387 - 393
|n 8
|p 387 - 393
|t Journal of chemical crystallography
|v 44
|x 1572-8854
|y 2014
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