Decoupling anion-ordering and spin-Peierls transitions in a strongly one-dimensional organic conductor with a chessboard structure, (o -Me2 TTF)2 NO3

IUCrJ
Olivier JeanninMarc Fourmigué

Abstract

A mixed-valence conducting cation radical salt of the unsymmetrically substituted o-Me2TTF donor molecule (TTF is tetrathiafulvalene) was obtained upon electrocrystallization in the presence of the non-centrosymmetric NO3- anion. It crystallizes at room temperature in the monoclinic P21/c space group, with the anion disordered on an inversion centre. The donor molecules are stacked along the a axis. A 90° rotation of the longest molecular axis of o-Me2TTF generates a chessboard-like structure, preventing lateral S⋯S contacts between stacks and providing a strongly one-dimensional electronic system, as confirmed by overlap interaction energies and band structure calculations. A strong dimerization within the stacks explains the semi-conducting behaviour of the salt, with σroom temp = 3-5 S cm-1 and Eactivated = 0.12-0.14 eV. An X-ray diffuse scattering survey of reciprocal space, combined with full structure resolutions at low temperatures (250, 85 and 20 K), evidenced the succession of two structural transitions: a ferroelastic one with an anion-ordering (AO) process and the establishment of a (0, ½, ½) superstructure below 124 (±3) K, also visible via resistivity thermal dependence, followed by a stack tetramerization with the...Continue Reading

References

Feb 19, 1996·Physical Review Letters·B DumoulinC Coulon
Nov 13, 2004·Chemical Reviews·T Giamarchi
Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·George M Sheldrick
Nov 26, 2008·Dalton Transactions : an International Journal of Inorganic Chemistry·Marc FourmiguéClaude Coulon
Dec 30, 2014·Acta Crystallographica. Section A, Foundations and Advances·George M Sheldrick
Sep 28, 2017·Physical Review Letters·Shunsuke KitouHiroshi Sawa

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Citations

Jan 23, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Arkadiusz FrąckowiakMartin Dressel
Jul 19, 2019·IUCrJ·C Richard A Catlow
Mar 21, 2021·Scientific Reports·Hong-Ze XuMing Gong

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Methods Mentioned

BETA
X-ray

Software Mentioned

OLEX2
SHELXT
CrysAlisPro
DIAMOND
SHELXL
Caesar
DFIX

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