Effect of hydrostatic pressure on the crystal structure of sodium oxalate: X-ray diffraction study and ab initio simulations

Zeitschrift fur Kristallographie

Volumn 221, Issue 3, 2006, Pages 186-197

  Boldyreva, Elena V ^a,b   Ahsbahs, Hans ^c   Chernyshev, Vladimir V ^d   Ivashevskaya, Svetlana N ^a,e   Oganov, Artem R ^f  

^a NOVOSIBIRSK STATE UNIVERSITY   (Russian Federation)

^b INSTITUTE OF SOLID STATE CHEMISTRY AND MECHANOCHEMISTRY   (Russian Federation)

^c PHILIPPS UNIVERSITY MARBURG   (Germany)

^d MOSCOW STATE UNIVERSITY   (Russian Federation)

^e INSTITUTE OF GEOLOGY   (Russian Federation)

^f ETH ZURICH   (Switzerland)

Author keywords

Density functional theory; Generalized gradient approximation; Isosymmetric phase transition; Polymorphism; Powder diffraction structure analysis; Sodium oxalate; X ray diffraction

Indexed keywords

EID: 33644793457     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.2006.221.3.186     Document Type: Article

References (69)

1. Naumov, D. Yu.; Podberezskaya, N. V.; Boldyreva, E. V.; Virovets, A. V.: Crystal structures of oxalic acid and its salts. Russian J. Struct. Chem. 37 (1996) 550-578.
2. [21 Kahn, O.: Bimetallic molecular-based magnetic materials. In: Molecular Magnetism: From Molecular Assemblies to the Devices (Eds. E. Coronado; P. Delhaes; D. Gatteschi; J. S. Miller). NATO ASI Series, Series E: Applied Sciences. Vol. 321, pp. 243-288. Kluwer: Dordrecht, 1996.
3. Matyukha, V. A.; Matyukha, S. V.: Oxalates of rare-earth elements and actinides. Energoatomizdat, Moscow, 2004.
4. 4] (M = K, Rb, Cs). Chem. Eur. J. 10 (2004) 1-12.
5. Naumov, D. Yu.; Boldyreva, E. V.; Howard, J. A. K.; Podberezskaya, N. V.: The role of "ideal" and "real" crystal structure in the solid state decomposition of silver oxalate: experimental diffraction studies and theoretical calculations. Solid State Ionics 101-103 (1997) 1315-1320.
6. Zhou, G.; Li, W.-K.: The abnormally long C-C bond in the oxalate ion. J. Chem. Educ. 66 (1989) 572.
7. Dewar, M. J. S.; Zheng, Y.-J.: Structure of the oxalate ion. J. Molec. Struct. (Theochem) 209 (1990) 157-162.
8. Naumov, D. Yu.: The application of structural analysis to the investigation of specific contacts in crystalline oxalates and their role in solid state decomposition. PhD. Thesis, Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, Russia, 1997.
9. Dinnebier, R. E.; Vensky, S.; Panthoefer, M.; Jansen, M.: Crystal and molecular structures of alkali oxalates: first proof of a staggered oxalate union in the solid state. Inorg. Chem. 42 (2003) 1499-1507.
10. Allen, F. H.: The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Crystallogr. B58 (2002) 380-388.
11. Küppers, H.: Anisotropy of thermal expansion of ammonium and potassium oxalates. Z. Kristallogr. 140 (1974), 393-398.
12. Boldyreva, E. V.; Shakhtshneider, T. P.; Ahsbahs, H.; Sowa, H.; Uchtmann, H.: Effect of pressure on the crystals of sodium oxalate: anisotropic structural distortion and a polymorphic transition. Russian J. Struct. Chem. 43 (2002) 107-113.
13. Goryainov, S. V.; Boldyreva, E. V.; Smirnov, M. B.; Ahsbahs, H.; Chemyshev, V. V.; Weber, H.-P.: Isosymmetric reversible phase transition in sodium oxalate at 3.8 GPa. Doklady Physical Chemistry 390 (2003) 787-790.
14. Weir, C. E.; Lippincott, E. R.; Van Valkenburg, A.; Bunting, E. N.: Infrared studies in the 1- to 15-micron region to 30000 atmospheres. J. Res. Natl. Bur. Stand. 63A (1959) 55-62.
15. Piermarini, G. J.; Block S.; Barnett, J. D.: Hydrostatic limits in liquids and solids to 100 kbar. J. Appl. Phys. 44 (1973) 5377-5382.
16. Forman, R.A.; Piermarini, G. J.; Barnett, J. D.; Block, S.: Pressure measurement by utilization of ruby sharp-line luminescence. Science 176 (1972) 284-285.
17. 1 ruby fluorescence line to 195 kbar. J. Appl. Phys. 46 (1975) 2774-2780.
18. Reed, D. A.; Olmstead, M. M.: Sodium oxalate structure refinement. Acta Crystallogr. B37 (1981) 938-939.
19. Brueggemann, R.; Mueller, B.; Debaerdemaeker, T.; Schmid, G.; Thewalt, U.: Computing program ULM for X-ray crystallography, University of Ulm (Germany), 1992.
20. Merrill, L.; Bassett, W. A.: Miniature diamond anvil pressure cell for single-crystal X-ray diffraction studies. Rev. Sci. Instrum. 45 (1974) 290-294.
21. Mao, K. H.; Bell, P. M.: Design and operation of a diamond-window high-pressure cell for the study of single crystal samples loaded cryogenically. Carnegie Inst. Yearbook 79 (1980) 409-411.
22. Ahsbahs, H.: 20 Jahre Merrill-Bassett Zelle. Z. Kristallogr. Suppl. 9 (1995) 42.
23. Ahsbahs, H.: New pressure cell for single-crystal X-ray investigations on diffractometers with area detectors. Z. Kristallogr. 219 (2004) 305-308.
24. 2: the anisotropy of lattice distortion and a phase transition. High Pressure Research 17 (2000) 79-99.
25. Hammersley, A.: Fit2D, Version V11.012, hammersley@esrf.fr
26. Werner, P.-E.; Eriksson, L.; Westdahl, M.: TREOR, a semi-exhaustive trial-and-error powder indexing program for all symmetries. J. Appl. Crystallogr. 18 (1985) 367-370.
27. Zlokazov, V. B.; Chernyshev, V. V.: MRIA - a program for a full-profile analysis of powder multiphase neutron-diffraction time-of-flight (direct and Fourier) spectra. J. Appl. Crystallogr. 25 (1992) 447-451.
28. Zlokazov, V. B.: DELPHI-based visual object-oriented programming for the analysis of experimental data in low energy physics. Nucl. Instr. Methods in Phys. Res. A502/2-3 (2003) 723-724.
29. Toraya, H.: Whole-powder-pattern fitting without reference to a structural model: application to X-ray powder diffraction data. J. Appl. Crystallogr. 19 (1986) 440-447.
30. Dollase, W. A.: Correction of intensities for preferred orientation in powder diffractometry: application of the March model. J. Appl. Crystallogr. 19 (1986) 267-272.
31. Kraus, W.; Nolze, G.: PowderCell for Windows, Vers. 2.3, http://www.bam.de/a_v/v_1/powder/e_cell.html.
32. WebLabViewerLite http://www.accelrys.com/about/overview/software.html
33. Spek, A. L.: PLATON for Windows. University of Utrecht, The Netherlands, 2000.
34. Bruno, I. J.; Cole, J.; Edgington, P. R.; Kessler, M.; Macrae, C. F.; McCabe, P.; Pearson, J.; Taylor, R.: New software for searching the Cambridge Structural Database and visualizing crystal structures. Acta Crystallogr. B58 (2002) 389-397.
35. Hazen, R.; Finger, L.: Comparative Crystal Chemistry. Temperature, Pressure, Composition and Variation of the Crystal Structure; Wiley: New York, 1982.
36. Nye, J. F.: Physical Properties of Crystals; Their Representation by Tensors and Matrices. 3rd ed. Oxford Univ. Press, 1964.
37. Medvedev, N. N.: Voronoi-Delonai polyhedra calculation for studying the crystalline and non-crystalline structures. OIGGM Publishing House, Novosibirsk, 2000, 213 pp.
38. Gonze, X.; Beuken, J.-M.; Caracas, R.; Detraux, F.; Fuchs, M.; Rignanese, G.-M.; Sindic, L.; Verstraete, M.; Zerah, G.; Jollet, F.; Torrent, M.; Roy, A.; Mikami, M.; Ghosez, Ph.; Raty, J.-Y.; Allan, D. C.: First-principles computation of materials properties: the ABINIT software project. Comp. Mater. Sci. 25 (2002) 478-492.
39. Goedecker, S.: Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations on computers with overlapping multiply-add instructions. SIAM J. Sci. Comput. 18 (1997) 1605-1611.
40. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D.: Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64 (1992) 1045-1097.
41. Gonze, X.: Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations. Phys. Rev. B54 (1996) 4383-4386.
42. Perdew, J. P.; Burke, K.; Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996) 3865-3868.
43. Hohenberg, P.; Kohn, W.: Inhomogeneous electron gas. Phys. Rev. 136 (1964) B864-B871.
44. Kohn, W.; Sham, L. J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140 (1965) A1133-A1138.
45. Kurth, S.; Perdew, J. P.; Blaha, P.: Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs. Int. J. Quant. Chem. 75 (1999) 889-909.
46. Troullier, N.; Martins, J. L.: Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B43 (1991) 1993-2006.
47. Fuchs, M.; Scheffler, M.: Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. Comput. Phys. Commun. 119 (1999) 67-98.
48. Monkhorst, H. J.; Pack, J. D.: Special points for Brillouin-zone integrations. Phys. Rev. B13 (1976) 5188-5192.
49. 2, and Fe: Performance of local-spin-density and generalized-gradient-approximation density functionals. Phys. Rev. B58 (1998) 11266-11272.
50. 5 system and the problem of Al-phase in Earth's lower mantle: ab initio pseudopotential calculations. Phys. Chem. Minerals 27 (2000) 430-439.
51. Oganov, A. R.; Gillan, M. J.; Price, G. D.: Structural stability of silica at high pressures and temperatures. Phys. Rev. B71 (2005) art. 064104.
52. 3 in Earth's D″ layer. Nature 430 (2004) 445-448.
53. 3 perovskite at high pressures and temperatures. J. Chem. Phys. 122 (2005) art. 124501.
54. 5 polymorphs. Acta Crystallogr. A57 (2001) 548-557.
55. st Books Library, 2001, 325 pp.
56. Boldyreva, E. V.; Drebushchak, V. A.; Drebushchak, T. N.; Paukov, I. E.; Kovalevskaya, Yu. A.; Shutova, E. S.: Polymorphism of glycine: thermodynamic aspects. 1. Relative stability of the polymorphs. J. Therm. Analys. Calorim. 73 (2003) 409-418.
57. Boldyreva, E. V.; Drebushchak, V. A.; Drebushchak, T. N.; Paukov, I. E.; Kovalevskaya, Yu. A.; Shutova, E. S.: Polymorphism of glycine: thermodynamic aspects. 2. Polymorphic transformations. J. Therm. Analys. Calorim. 73 (2003) 419-428.
58. Boldyreva, E. V.; Drebushchak, V. A.; Paukov, I. E.; Kovalevskaya, Yu. A.; Drebushchak, T. N.: A comparative DSC and adiabatic calorimetry study of the monoclinic (I) and orthorhombic (II) polymorphs of paracetamol: an old problem revisited. J. Therm. Analys. Calorim. 77 (2004) 607-623.
59. 2. Fiz. Tverd. Tela 4 (1962) 1608-1613.
60. Katrusiak, A.: High-pressure X-ray diffraction study of pentaerythritol. Acta Crystallogr. B51 (1995) 873-879.
61. Boldyreva, E. V.; Shakhtshneider, T. P.; Vasilchenko, M. A.; Ahsbahs, H.; Uchtmann, H.: Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressure. Acta Crystallogr. B56 (2000) 299-309.
62. Boldyreva, E. V.; Shakhtshneider, T. P.; Ahsbahs, H.; Sowa, H.; Uchtmann, H.: Effect of high pressure on the polymorphs of paracetamol. J. Therm. Analys. Calorim. 68 (2002) 437-452.
63. Christy, A. G.: Isosymmetric structural phase transitions: phenomenology and examples. Acta Crystallogr. B51 (1995) 753-757.
64. Oganov, A. R.: Computer Simulation Studies of Minerals. University College London, 2002.
65. Katrusiak, A.: High-pressure X-ray diffraction study on the structure and phase transition of 1,3-cyclohexanedione crystals. Acta Crystallogr. B46 (1990) 246-256.
66. Katrusiak, A.: Structure and phase transition of 1,3-cyclohexanedione crystals as a function of temperature. Acta Crystallogr. B47 (1991) 398-404.
67. Katrusiak, A.: Polymorphism of maleic hydrazide. Acta Crystallogr. B57 (2001) 697-709.
68. Boldyreva, E. V.: High-pressure induced structural changes in molecular crystals preserving the space group symmetry: anisotropic distortion/ isosymmetric polymorphism, Cryst. Engineering 6/4 (2004) 235-254.
69. Boldyreva, E. V.; Drebushchak, T. N.; Shakhtshneider, T. P.; Sowa, H.; Ahsbahs, H.; Goryainov, S. V.; Ivashevskaya, S. N.; Kolesnik, E. N.; Drebushchak, V. A.; Burgina, E. B.: Variable-temperature and variable-pressure studies of small-molecule organic crystals, Arkivoc XII (2004) 128-155. (http://www.arkat-usa.org/ark/journal/2004/arkivoc articles 2004.asp).