Structure of crystalline methanol at high pressure
We have determined the crystal structure, including all atomic positions, of methanol at high pressure and room temperature by a combination of x-ray diffraction experiments and ab initio pseudopotential calculations. The structure has triclinic P[overaccent (overbar) [above] 1] symmetry with six molecules per unit cell. The molecules form strained hydrogen-bonded chains in a unique sequence of molecules in a two-parallel and one-antiparallel arrangement. This complex structure reveals that at high pressures, hydrogen bonding is important relative to repulsive forces, and may explain the glass forming capabilities of this simple alcohol.
|Journal||Phys. Rev. B|
Allan, D.R, Clark, S. J, Brugmans, M. J. P, Ackland, G.J, & Vos, W.L. (1998). Structure of crystalline methanol at high pressure. Phys. Rev. B, 58, 11809–11812.