Details
| Original language | English |
|---|---|
| Pages (from-to) | 2937-2944 |
| Number of pages | 8 |
| Journal | Crystal Growth and Design |
| Volume | 14 |
| Issue number | 6 |
| Publication status | Published - 4 Jun 2014 |
| Externally published | Yes |
Abstract
The crystal structure of hexaphenyldisilane, Si2(C 6H5)6, was determined from synchrotron powder diffraction data. The compound crystallizes in orthorhombic space group P2 12121 with the following unit cell dimensions: a = 20.2889(8) Å, b = 16.9602(7) Å, and c = 8.5506(4) Å. Second-harmonic generation measurements as well as density functional theory calculations were used to confirm the structure determination. The combination of experimental and theoretical studies yields a Si-Si distance [d(Si-Si)] of 2.38 Å. The phenyl rings of a molecule are staggered and slightly distorted, so that the molecule is acentric. Thermodynamic measurements showed no phase transition in the temperature range of 2-400 K. The molar heat capacity (Cp) at 298.15 K of 604(6) J mol-1 K-1 was established experimentally and by lattice dynamic calculations. The molar entropy (S°) and the molar enthalpy (ΔH) in the temperature range of 0-298.15 K are 674(7) J mol-1 K-1 and 97(6) kJ mol -1 respectiveley. The Debye temperature (θD) is 207(5) K. The thermal expansion of Si2(C6H 5)6 is strongly anisotropic, and negative in two directions as determined via temperature-dependent X-ray powder diffraction experiments. The linear thermal expansion coefficients at 298.15 K are as follows: αa = -4(2) × 10-6 K-1, αb = -4(2) × 10-6 K-1, and αc = 2.21(4) × 10-4 K-1. The volumetric thermal expansion coefficient (αV) at 298.15 K is 2.13(5) × 10-4 K-1.
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
- Physics and Astronomy(all)
- Condensed Matter Physics
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In: Crystal Growth and Design, Vol. 14, No. 6, 04.06.2014, p. 2937-2944.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Determination of the crystal structure of hexaphenyldisilane from powder diffraction data and its thermodynamic properties
AU - Bernert, Thomas
AU - Winkler, Björn
AU - Krysiak, Yasar
AU - Fink, Lothar
AU - Berger, Matthias
AU - Alig, Edith
AU - Bayarjargal, Lkhamsuren
AU - Milman, Victor
AU - Ehm, Lars
AU - Stephens, Peter W.
AU - Auner, Norbert
AU - Lerner, Hans Wolfram
PY - 2014/6/4
Y1 - 2014/6/4
N2 - The crystal structure of hexaphenyldisilane, Si2(C 6H5)6, was determined from synchrotron powder diffraction data. The compound crystallizes in orthorhombic space group P2 12121 with the following unit cell dimensions: a = 20.2889(8) Å, b = 16.9602(7) Å, and c = 8.5506(4) Å. Second-harmonic generation measurements as well as density functional theory calculations were used to confirm the structure determination. The combination of experimental and theoretical studies yields a Si-Si distance [d(Si-Si)] of 2.38 Å. The phenyl rings of a molecule are staggered and slightly distorted, so that the molecule is acentric. Thermodynamic measurements showed no phase transition in the temperature range of 2-400 K. The molar heat capacity (Cp) at 298.15 K of 604(6) J mol-1 K-1 was established experimentally and by lattice dynamic calculations. The molar entropy (S°) and the molar enthalpy (ΔH) in the temperature range of 0-298.15 K are 674(7) J mol-1 K-1 and 97(6) kJ mol -1 respectiveley. The Debye temperature (θD) is 207(5) K. The thermal expansion of Si2(C6H 5)6 is strongly anisotropic, and negative in two directions as determined via temperature-dependent X-ray powder diffraction experiments. The linear thermal expansion coefficients at 298.15 K are as follows: αa = -4(2) × 10-6 K-1, αb = -4(2) × 10-6 K-1, and αc = 2.21(4) × 10-4 K-1. The volumetric thermal expansion coefficient (αV) at 298.15 K is 2.13(5) × 10-4 K-1.
AB - The crystal structure of hexaphenyldisilane, Si2(C 6H5)6, was determined from synchrotron powder diffraction data. The compound crystallizes in orthorhombic space group P2 12121 with the following unit cell dimensions: a = 20.2889(8) Å, b = 16.9602(7) Å, and c = 8.5506(4) Å. Second-harmonic generation measurements as well as density functional theory calculations were used to confirm the structure determination. The combination of experimental and theoretical studies yields a Si-Si distance [d(Si-Si)] of 2.38 Å. The phenyl rings of a molecule are staggered and slightly distorted, so that the molecule is acentric. Thermodynamic measurements showed no phase transition in the temperature range of 2-400 K. The molar heat capacity (Cp) at 298.15 K of 604(6) J mol-1 K-1 was established experimentally and by lattice dynamic calculations. The molar entropy (S°) and the molar enthalpy (ΔH) in the temperature range of 0-298.15 K are 674(7) J mol-1 K-1 and 97(6) kJ mol -1 respectiveley. The Debye temperature (θD) is 207(5) K. The thermal expansion of Si2(C6H 5)6 is strongly anisotropic, and negative in two directions as determined via temperature-dependent X-ray powder diffraction experiments. The linear thermal expansion coefficients at 298.15 K are as follows: αa = -4(2) × 10-6 K-1, αb = -4(2) × 10-6 K-1, and αc = 2.21(4) × 10-4 K-1. The volumetric thermal expansion coefficient (αV) at 298.15 K is 2.13(5) × 10-4 K-1.
UR - http://www.scopus.com/inward/record.url?scp=84901915260&partnerID=8YFLogxK
U2 - 10.1021/cg5002286
DO - 10.1021/cg5002286
M3 - Article
AN - SCOPUS:84901915260
VL - 14
SP - 2937
EP - 2944
JO - Crystal Growth and Design
JF - Crystal Growth and Design
SN - 1528-7483
IS - 6
ER -