ja8b13223_si_004.cif (24.13 kB)
Directional Intermolecular Interactions for Precise Molecular Design of a High‑Tc Multiaxial Molecular Ferroelectric
dataset
posted on 2019-01-07, 00:00 authored by Chen-Kai Yang, Wang-Nan Chen, Yan-Ting Ding, Jing Wang, Yin Rao, Wei-Qiang Liao, Yongfa Xie, Wennan Zou, Ren-Gen XiongQuasi-spherical
molecules have recently been developed as promising
building blocks for constructing high-performance molecular ferroelectrics.
However, although the modification of spherical molecules into quasi-spherical
ones can efficiently lower the crystal symmetry, it is still a challenge
to precisely arouse a low-symmetric polar crystal structure. Here,
by introducing directional hydrogen-bonding interactions in the molecular
modification, we successfully reduced the cubic centrosymmetric Pm3̅m space group of [quinuclidinium]ClO4 at room temperature to the orthorhombic polar Pna21 space group of [3-oxoquinuclidinium]ClO4. Different from the substituent groups of −OH, −CH3, and CH2, the addition of a O
group with H-acceptor to [quinuclidinium]+ forms directionally
N–H···OC hydrogen-bonded chains, which
plays a critical role in the generation of polar structure in [3-oxoquinuclidinium]ClO4. Systematic characterization indicates that [3-oxoquinuclidinium]ClO4 is an excellent molecular ferroelectric with a high Curie
temperature of 457 K, a large saturate polarization of 6.7 μC/cm2, and a multiaxial feature of 6 equiv ferroelectric axes.
This work demonstrates that the strategy of combining quasi-spherical
molecule building blocks with directional intermolecular interactions
provides an efficient route to precisely design new eminent molecular
ferroelectrics.
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OHferroelectricsubstituent groupsCurie temperature6 equivbuilding blocksquinuclidiniumquasi-spherical onescrystal symmetry457 KCHquasi-spherical molecule building blocksDirectional Intermolecular Interactionscrystal structurePrecise Molecular DesignSystematic characterizationhydrogen-bonding interactionsmodificationoxoquinuclidiniumPna 2 1 space grouproom temperaturemultiaxial feature
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