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Bulk modulus and high-pressure crystal structures of tetrakis(trimethylsilyl)methane C[Si(CH3)3]4 determined by X-ray powder diffraction

Title data

Dinnebier, Robert E. ; Carlson, Stefan ; van Smaalen, Sander:
Bulk modulus and high-pressure crystal structures of tetrakis(trimethylsilyl)methane C[Si(CH3)3]4 determined by X-ray powder diffraction.
In: Acta Crystallographica Section B. Vol. 56 (2000) Issue 2 . - pp. 310-316.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768199014044

Official URL: Volltext

Abstract in another language

The pressure dependence of the crystal structure of cubic tetrakis(trimethylsilyl)methane C[Si(CH3)3]4 (TC) (P < 16.0 GPa, T = 298 K) is reported using high-resolution angle-dispersive X-ray powder diffraction. The compound has crystal structures with the molecules in a cubic-close-packed (c.c.p.) arrangement. It shows three phase transitions in the measured pressure range. At ambient conditions, TC has space group [Fm{\bar 3}m] (Z = 4) with a = 12.8902 (2) Å, V = 2141.8 (1) Å3 (phase I). Between 0 and 0.13 GPa TC exhibits a first-order phase transition into a structure with space group [Pa{\bar 3}] (phase II). A second first-order phase transition occurs between 0.2 and 0.28 GPa into a structure with space group P213 (phase III). Under non-hydrostatic pressure conditions (P > 10  GPa) a transformation is observed into a c.c.p. structure that is different from the face-centred-cubic structure at ambient conditions. A non-linear compression behaviour is observed, which could be described by a Vinet relation in the range 0.28–4.8 GPa. The extrapolated bulk modulus of the high-pressure phase III was determined to be K0 = 7.1 (8) GPa. The crystal structures in phase III are refined against X-ray powder data measured at several pressures between 0.49 and 4.8 GPa, and the molecules are found to be fully ordered. This is interpreted to result from steric interactions between neighbouring molecules, as shown by analysing the pressure dependence of intramolecular angles, torsion angles and intermolecular distances. Except for their cell dimensions, phases I, II and III are found to be isostructural to the corresponding phases at low temperatures.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: X-ray powder diffraction; High pressure; Bulk moduli
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography > Chair Crystallography - Univ.-Prof. Dr. Sander van Smaalen
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 23 Mar 2016 10:11
Last Modified: 23 Mar 2016 10:11
URI: https://eref.uni-bayreuth.de/id/eprint/32010