Persistence of the stereochemical activity of the Bi3+ lone electron pair in Bi2Ga4O9 up to 50 GPa and crystal structure of the high-pressure phase

Acta Crystallographica Section B: Structural Science

Volumn 66, Issue 3, 2010, Pages 323-337

  Friedrich, Alexandra ^a   Juarez Arellano, Erick A ^a,e   Haussühl, Eiken ^a   Boehler, Reinhard ^b,f   Winkler, Björn ^a   Wiehl, Leonore ^a   Morgenroth, Wolfgang ^a,c   Burianek, Manfred ^d   Mühlberg, Manfred ^d  

^a GOETHE UNIVERSITY   (Germany)

^b MAX PLANCK INSTITUTE FOR CHEMISTRY   (Germany)

^c DESY   (Germany)

^d UNIVERSITY OF COLOGNE   (Germany)

^e UNIVERSIDAD DEL PAPALOAPAN   (Mexico)

^f GEOPHYSICAL LABORATORY   (United States)

Author keywords

Density functional theory; High pressure phase; Quantum mechanical calculations; Stereochemical activity

Indexed keywords

AMBIENT CONDITIONS; GALLIUM OXIDES; HIGH PRESSURE; HIGH-PRESSURE PHASE; IN-SITU; LONE ELECTRON PAIR; LOW-PRESSURE STRUCTURES; PRESSURE PHASE; PRESSURE RANGES; QUANTUM-MECHANICAL CALCULATION; RAMAN MODES; RAMAN SPECTROSCOPIC; SYNCHROTRON X RAY DIFFRACTION;

BISMUTH; DENSITY FUNCTIONAL THEORY; ELECTRONS; GALLIUM; PHASE TRANSITIONS; RAMAN SPECTROSCOPY; TIME VARYING SYSTEMS; WAVE FUNCTIONS; X RAY DIFFRACTION;

CRYSTAL STRUCTURE;

EID: 77952790751     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768110010104     Document Type: Article

References (55)

1. Abrahams, I., Bush, A. J., Hawkes, G. E. & Nunes, T. (1999). J. Solid State Chem. 147, 631-636.
2. Angel, R. J. (2003). J. Appl. Cryst. 36, 295-300.
3. Angel, R. J. (2004). J. Appl. Cryst. 37, 486-492.
4. Balić Žunić, T. & Makovicky, E. (1996). Acta Cryst. B52, 78-81.
5. Balić Žunić, T. & Vicković, I. (1996). J. Appl. Cryst. 29, 305-306.
6. Beran, A., Libowitzky, E., Burianek, M., Mühlberg, M., Pecharróman, C. & Schneider, H. (2008). Cryst. Res. Technol. 43, 1230-1239.
7. Blasse, G. & Ho, O. B. (1980). J. Lumin. 21, 165-168.
8. Bloom, I., Hash, M. C., Zebrowski, J. P., Myles, K. M. & Krumpelt, M. (1992). Solid State Ion. 53-56, 739-747.
9. Boehler, R. (2006). Rev. Sci. Instrum. 77, 115103.
10. Boehler, R. & de Hantsetter, K. (2004). High Pressure Res. 24, 391-396.
11. Burianek, M., Mühlberg, M., Woll, M., Schmücker, M., Gesing, T. M. & Schneider, H. (2009). Cryst. Res. Technol. 44, 1156-1162.
12. Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). J. Appl. Cryst. 38, 381-388.
13. Burt, J. B., Ross, N. L., Angel, R. J. & Koch, M. (2006). Am. Mineral. 91, 319-326.
14. Clark, S. J., Segall, M. D., Pickard, C. J., Hasnip, P. J., Probert, M. J., Refson, K. & Payne, M. C. (2005). Z. Kristallogr. 220, 567-570.
15. Dinnebier, R. E., Carlson, S., Hanfland, M. & Jansen, M. (2003). Am. Mineral. 88, 996-1002.
16. Dowty, E. (2000). ATOMS for Windows, Version 5.1. Shape Software, Kingsport, USA.
17. Eichhorn, K. (1978). AVSORT. HASYLAB/DESY, Hamburg, Germany.
18. Eichhorn, K. (1987). REDUCE. HASYLAB/DESY, Hamburg, Germany.
19. Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
20. Filatov, S. K., Krivovichev, S. V., Aleksandrova, Y. V., Bubnova, R. S., Egorysheva, A. V., Burns, P., Kargin, Y. F. & Volkov, V. V. (2006). Russ. J. Inorg. Chem. 51, 878-883.
21. Finger, L. W. & King, H. E. (1978). Am. Mineral. 63, 337-342.
22. Fischer, R. X. & Schneider, H. (2005). Mullite, edited by H. Schneider & S. Komarneni, pp. 1-140. Weinheim: Wiley-VCH.
23. Halasyamani, P. S. & Poeppelmeier, K. R. (1998). Chem. Mater. 10, 2753-2769.
24. Häussermann, U., Berastegui, P., Carlson, S., Haines, J. & Léger, J.-M. (2001). Angew. Chem. Int. Ed. 40, 4624-4629.
25. Hazen, R. M., Downs, R. T. & Prewitt, C. T. (2000). High-Temperature and High-Pressure Crystal Chemistry, edited by R. M. Hazen & R. T. Downs, Vol. 41, pp. 1-33. Washington DC: Mineralogical Society of America.
26. Kerrick, D. M. (1990). Reviews in Mineralogy, edited by P. H. Ribbe, Vol. 22, pp. 1-406. Washington DC: Mineralogical Society of America.
27. Lopéz-de-la Torre, L., Friedrich, A., Juarez-Arellano, E. A., Winkler, B., Wilson, D. J., Bayarjargal, L., Hanfland, M., Burianek, A., Mühlberg, M. & Schneider, H. (2009). J. Solid State Chem. 182, 767-777.
28. Lundegaard, L. F., Makovicky, E., Boffa-Ballaran, T. & Balic Zunic, T. (2005). Phys. Chem. Miner. 32, 578-584.
29. Lundegaard, L. F., Miletich, R., Balic Zunic, T. & Makovicky, E. (2003). Phys. Chem. Miner. 30, 463-468.
30. Mao, H. K., Xu, J. & Bell, P. M. (1986). J. Geophys. Res. 91, 4673-4676.
31. Menargh, T. P. & Liu, L.-G. (1991). Phys. Chem. Miner. 18, 126-130.
32. Miletich, R., Allan, D. R. & Kuhs, W. F. (2000). High-Temperature and High-Pressure Crystal Chemistry, edited by R. M. Hazen & R. T. Downs, Vol. 41, pp. 445-520. Washington DC: Mineralogical Society of America.
33. Milman, V., Akhmatskaya, E. V., Nobes, R. H., Winkler, B., Pickard, C. J. & White, J. A. (2001). Acta Cryst. B57, 163-177.
34. Mueller-Buschbaum, H. & de Beaulieu, D. C. (1978). Z. Naturforsch. B, 33, 669-670.
35. Oganov, A. R., Price, G. D. & Brodholt, J. P. (2001). Acta Cryst. A57, 548-557.
36. Olsen, L. A., Balić-Zunić, T. & Makovicky, E. (2008). Inorg. Chem. 47, 6756-6762.
37. Olsen, L. A., Balic Zunic, T., Makovicky, E., Ullrich, A. & Miletich, R. (2007). Phys. Chem. Miner. 34, 467-475.
38. Oxford Diffraction (2007). CrysAlis. Oxford Diffraction Ltd, Abingdon, England.
39. Perdew, J. P., Burke, K. & Ernzerhof, M. (1996). Phys. Rev. Lett. 77, 3865-3868.
40. Ralph, R. L., Finger, L. W., Hazen, R. M. & Ghose, S. (1984). Am. Mineral. 69, 513-519.
41. Safronov, G. M., Speranskaya, E. I., Batog, V. N. & Mitkina, G. D. (1971). Zh. Neorg. Khim. Russ. 16, 526.
42. Schreuer, J., Burianek, M., Mühlberg, M., Winkler, B., Wilson, D. J. & Schneider, H. (2006). J. Phys. Condens. Matter, 18, 10977-10988.
43. Shannon, R. D. (1976). Acta Cryst. A32, 751-767.
44. Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
45. Syassen, K. (2005). DATLAB, Version 1.37d. MPI/FKF Stuttgart, Germany.
46. Temple, P. A. & Hathaway, C. E. (1973). Phys. Rev. B, 7, 3685-3697.
47. Tutov, A. G. & Markin, V. N. (1970). Izv. Akad. Nauk SSSR Neorg. Mater. 6, 2014-2017.
48. Volkov, V. V. & Egorysheva, A. V. (1996). Opt. Mater. 5, 273-277.
49. Volkov, V. V., Egorysheva, A. V., Kargin, Y. F., Solomonov, V. I., Mikhailov, S. G., Buzmakova, S. I., Shul'gin, B. V. & Skorikov, V. M. (1996). Inorg. Mater. 32, 455-458.
50. Wang, X., Zhang, F., Loa, I., Syassen, K., Hanfland, M. & Mathis, Y.-L. (2004). Phys. Status Solidi. (B), 241, 3168-3178.
51. Winkler, B., Milman, V. & Lee, M.-H. (1998). J. Chem. Phys. 108, 5506-5509.
52. Yang, H., Downs, R. T., Finger, L. W., Hazen, R. M. & Prewitt, C. T. (1997a). Am. Mineral. 82, 467-474.
53. Yang, H., Hazen, R. M., Finger, L. W., Prewitt, C. T. & Downs, R. T. (1997b). Phys. Chem. Miner. 25, 39-47.
54. Zha, S., Cheng, J., Liu, Y., Liu, X. & Meng, G. (2003). Solid State Ion. 156, 197-200.
55. Zhang, L., Ahsbahs, H. & Kutoglu, A. (1998). Phys. Chem. Miner. 25, 301-307.