Single-Crystal-to-Single-Crystal Transformation from δ-(BEDT-TTF)4[OsNOCl5]1.33(C6H5NO2)0.67 to β"-(BEDT-TTF)3[OsNOCl5]
1. Introduction
2. Results and Discussion
2.1. Crystal Structures of δ-(BEDT-TTF)4[OsNOCl5]1.33(C6H5NO2)0.67 (1) and β"-(BEDT-TTF)3[OsNOCl5] (2): Different Conducting Layer Packing
δ (1) | β" (2) | |
---|---|---|
Chemical formula | C44H35.33Cl6.67N2O2.67Os1.33S32 | C30H24Cl5NOOsS24 |
Formula weight | 2150.83 | 1551.39 |
Crystal system | Monoclinic | Triclinic |
а, Å | 15.034(3) | 7.6672(8) |
b, Å | 6.728(2) | 9.8657(11) |
c, Å | 35.211(6) | 17.9733(12) |
α, ° | 90 | 91.151(9) |
β, ° | 92.98(1) | 93.636(7) |
γ, ° | 90 | 102.434(9) |
V, Å3 | 3556(1) | 1324.2(2) |
Space group, Z | I2/a, 2 | Р , 1 |
2.2. Electronic Band Structures of δ and β" Crystals Are very Distinct
Interaction * | S...S (< 4.0 Å) | tHOMO-HOMO (meV) |
---|---|---|
I (A-B) | 3.837, 3.910 | ~0 |
II (A-A) | 3.948 | −21 |
III (A-A) | 3.458 (x2), 3.480 (x2), 3.826, 3.856 (x2) | −69 |
IV (A-B) | 3.400, 3.485, 3.571, 3.629, 3.877 | −27 |
V (A-A) | 3.610 (x2), 3.644 (x2), 3.658 (x2), 3.939 | +229 |
VI (A-B) | 3.654, 3.722, 3.765, 3.796, 3.945, 3.960, 3.986 | +78 |
2.3. On the Origin of SCSC Transformation: Huge Structural Changes in both the Donor and Anion Layers
3. Experimental Section
3.1. X-ray Diffraction
3.2. Electronic Band Structure Calculations
4. Conclusions
Acknowledgments
References
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Zorina, L.; Simonov, S.; Canadell, E.; Shibaeva, R. Single-Crystal-to-Single-Crystal Transformation from δ-(BEDT-TTF)4[OsNOCl5]1.33(C6H5NO2)0.67 to β"-(BEDT-TTF)3[OsNOCl5]. Crystals 2012, 2, 627-642. https://doi.org/10.3390/cryst2020627
Zorina L, Simonov S, Canadell E, Shibaeva R. Single-Crystal-to-Single-Crystal Transformation from δ-(BEDT-TTF)4[OsNOCl5]1.33(C6H5NO2)0.67 to β"-(BEDT-TTF)3[OsNOCl5]. Crystals. 2012; 2(2):627-642. https://doi.org/10.3390/cryst2020627
Chicago/Turabian StyleZorina, Leokadiya, Sergey Simonov, Enric Canadell, and Rimma Shibaeva. 2012. "Single-Crystal-to-Single-Crystal Transformation from δ-(BEDT-TTF)4[OsNOCl5]1.33(C6H5NO2)0.67 to β"-(BEDT-TTF)3[OsNOCl5]" Crystals 2, no. 2: 627-642. https://doi.org/10.3390/cryst2020627