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.

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.