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High‐pressure structural properties of naphthalene up to 6 GPa
Author(s) -
Likhacheva Anna Y.,
Rashchenko Sergey V.,
Litasov Konstantin D.
Publication year - 2014
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576714005937
Subject(s) - chemistry , crystallography , anisotropy , synchrotron , naphthalene , intermolecular force , intramolecular force , powder diffraction , diffraction , x ray crystallography , crystal structure , bond length , thermodynamics , stereochemistry , molecule , organic chemistry , physics , quantum mechanics , nuclear physics , optics
The elastic and structure behavior of solid naphthalene (C 10 H 8 ) was studied by in situ synchrotron powder X‐ray diffraction up to 5.6 GPa in a diamond anvil cell. Rietveld refinements were applied to obtain atomic coordinates and lattice parameters as a function of pressure. Within the studied pressure range, the intramolecular C—C and C—H distances decrease by 3.5%, whereas intermolecular distances within and between the herringbone layers decrease by 18 and 10%, respectively. Noindication of a symmetry change (space group P 2 1 / a ) was observed. A markedly anisotropic compression is preserved up to 5.6 GPa, with linear compressibilities β a :β b :β c :β [200] ≃ 7:5:3:10. Fitting of the P – V experimental data to the Vinet equation of state yields K 0 = 7.9 (3) GPa and K ′ = 7.5 (3) at V 0 = 361 Å 3 . At the highest pressure of 5.6 GPa, the unit‐cell volume is decreased by 23%. The overall regularity of compression confirms the absence of major structural transformations in naphthalene up to 5.6 GPa. However, a distinct bend of the pressure dependence of the interlayer C...C distances observed at 2 GPa suggests a minor structural irregularity, which is apparently associated with spectroscopic anomalies observed previously.