Skip to main content
×
×
Home

Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2

  • M. T. Dove (a1), M. S. Craig (a1), D. A. Keen (a2), W. G. Marshall (a2), S. A. T. Redfern (a1), K. O. Trachenko (a1) and M. G. Tucker (a1)...
Abstract

The crystal structure of the high-pressure phase-II of cristobalite has been solved by neutron diffraction (space group P21/c, a = 8.3780(11) Å, b = 4.6018(6) Å, c = 9.0568(13) Å, β = 124.949(7)°, at P = 3.5 GPa). This phase corresponds to a distortion of the high-temperature cubic β-phase, rather than of the ambient temperature and pressure tetragonal α-phase.

Copyright
Corresponding author
References
Hide All
Artacho, E., Sánchez-Portal, D., Ordejón, P., García, A. and Soler, J.M. (1999) Linear-scaling ab-initio calculati ons for large and complex systems. Physica Status Solidi (b), 215, 809–7.
Besson, J.M., Nelmes, R.J., Hamel, G., Loveday, J.S., Weill, G. and Hull, S. (1992). Neutron powder diffraction above 10 GPa. Physica B, 180, 907–10.
Downs, R.T. and Palmer, D.C. (1994) The pressure behaviour of α-cristobalite. Amer. Mineral., 79, 914.
Gale, J.D. (1997) Gulp: A computer program for the symmetry-adapted simulation of solids. J. Chem. Soc. Faraday Trans., 93, 629–37.
Hammonds, K.D., Dove, M.T., Giddy, A.P., Heine, V. and Winkler, B. (1996) Rigid unit phonon modes and structural phase transitions in framework silicates. Amer. Mineral., 81, 1057–79.
Nelmes, R.J., Loveday, J.S., Wilson, R.M., Besson, J.M., Klotz, S., Hamel, G. and Hull, S. (1993) Structure studies at high pressure using neutron powder diffraction. Trans. Amer. Crystallogr. Assoc., 29, 1927.
Onodera, A., Suito, K., Namba, J., Tanigucji, Y., Horikawa, T., Miyoshi, M., Shomomura, O. and Kikegawa, T. (1997) Synchrotron X-ray-diffraction study of α-cristobalite at high pressure and high temperature. High Pressure Res., 15, 307–19.
Ordejón, P., Artacho, E. and Soler, J.M. (1996) Selfconsistent order-N density-functional calculations for very large systems. Phys. Rev. B, 15, 10441–4.
Palmer, D.C., Hemley, R.J. and Prewitt, C.T. (1994) Raman spectroscoic study of high-pressure phase transitions in cristobalite. Phys. Chem. Miner., 21, 481–8.
Palmer, D.C. and Finger, L.W. (1994) Pressure-induced phase transition in cristobalite: an X-ray powder diffraction study to 4.4 GPa. Amer. Mineral., 79, 18.
Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A. and Joannopoulos, J.D. (1992) Iterative minimisation techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Modern Phys., 64, 1045–97.
Pryde, A.K.A., and Dove, M.T. (1998) On the sequence of phase transitions in tridymite. Phys. Chem. Miner., 26, 171–9.
Salje, E.K.H., Rehmann, S., Pobell, F., Morris, D., Knight, K.S., Herrmannsdorfer, T. and Dove, M.T. (1997) Crystal structure and paramagnetic behaviour of ε-WO3-x . J. Phys.: Cond. Matt., 9, 6563–77.
Sanders, M.J., Leslie, M. and Catlow, C.R.A. (1984). Interatomic potentials for SiO2. J. Chem. Soc.: Chem. Comm., 1271-3.
Smith, W. and Forester, T.R. (1996). DL_POLY_2.0 – A general purpose parallel molecular dynamics simulation package. J. Mol. Graphics, 14, 136–41.
Stokes, H.T. and Hatch, D.M. (1988) Isotropy Subgroups of the 230 Crystallographic Space Groups. World Scientific, Singapore.
Tsuneyuki, S., Tsukada, M., Aoki, H. and Matsui, Y. (1988). First principles interatomic potential of silica applied to molecular dynamics. Phys. Rev. Lett., 61, 869–72.
Von Dreele, R.B. and Larson, A.C. (1986) Los Alamos National Laboratory Report, LAUR 86748.
Wilson, R.M., Loveday, J.S., Nelmes, R.J., Slotz, S. and Marshall, W.G. (1995). Attenuation corrections for the Paris-Edinburgh cell. Nucl. Instr. Methods, 354, 145–8.
Recommend this journal

Email your librarian or administrator to recommend adding this journal to your organisation's collection.

Mineralogical Magazine
  • ISSN: 0026-461X
  • EISSN: 1471-8022
  • URL: /core/journals/mineralogical-magazine
Please enter your name
Please enter a valid email address
Who would you like to send this to? *
×

Keywords

Metrics

Abstract views

Total abstract views: 8 *
Loading metrics...

* Views captured on Cambridge Core between 5th July 2018 - 21st August 2018. This data will be updated every 24 hours.