Bond angle distributions in silica polymorphs
Source abstract
Abstract
Bond angle distributions (BADs) in silica crystals, silica glass, and siliceous zeolites were compared to understand the topology of silica polymorphs.It is found that the Si-O-Si bond angle is 180° in β-cristobalite, which is characteristic of highly symmetrical sixfold rings.In contrast, the Si-O-Si BAD of silica glass, obtained from a molecular dynamicsreverse Monte Carlo model, has an average value of 153° with a full width at half maximum (FWHM) of 20°.The Si-Si-Si BAD of β-cristobalite exhibits a peak at 110° demonstrates that SiSi4 hyper tetrahedra possess high symmetry.This feature is consistent with the presence of symmetric six-membered rings in β-cristobalite.On the other hand, both coesite and silicalite-1 (MFI) shows a variety of bond angles like silica glass, which is consistent with the variation of (Si-O)n ring size.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Solid-state spectroscopy and crystallography · Material Dynamics and Properties · Glass properties and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Center for Basic Research on Materials, National Institute for Materials Science
Unprecedented-scale Data Analytics Center, Tohoku University
Graduate School of Information Sciences, Tohoku University
RIKEN Center for Advanced Intelligence Project
Department of Materials and Chemistry, National Institute of Advanced Industrial Science and Technology
Graduate School of Engineering, Kyoto University
Department of Physical Science and Engineering, Nagoya Institute of Technology
References (26)
Show source-provided references
1. 1) P. J. Heaney, C. T. Prewitt and G. V. Gibbs, Rev. Mineral. 29, 1 (1994).
2. 2) G. N. Greaves and S. Sen, Adv. Phys. 56, 1 (2007).10.1080/00018730601147426 ↗
3. 3) Y. Kuwayama, K. Hirose, N. Sata and Y. Ohishi, Science 309, 923 (2005).10.1126/science.1114879 ↗
4. 4) S. Kohara, S. Sato, M. Shiga, Y. Onodera, H. Masai, T. Wakihara, A. Masuno, A. Hirata, N. Kitamura, Y. Idemoto, K. Kimura and K. Hayashi, J. Ceram. Soc. Jpn. 132, 653 (2024).10.2109/jcersj2.24093 ↗
5. 5) S. Kohara, J. Ceram. Soc. Jpn. 133, 488 (2025).10.2109/jcersj2.25038 ↗
6. 6) S. Kohara, K. Kimura, M. Shiga, Y. Onodera, A. Hirata and K. Hayashi, J. Ceram. Soc. Jpn. 134, 208 (2026).10.2109/jcersj2.25125 ↗
7. 7) X. Yuan and A. N. Cormack, J. Non-Cryst. Solids 319, 31 (2003).10.1016/S0022-3093(02)01960-9 ↗
8. 8) M. G. Tucker, D. A. Keen, M. T. Dove and K. Trachenko, J. Phys.-Condens. Mat. 17, S67 (2005).10.1088/0953-8984/17/5/008 ↗
9. 9) J. J. Pluth, J. V. Smith and J. Faber, J. Appl. Phys. 57, 1045 (1985).10.1063/1.334545 ↗
10. 10) R. W. G. Wyckoff, Z. Krist.-Cryst. Mater. 62, 189 (1926).
11. 11) K. Kihara, Eur. J. Mineral. 2, 63 (1990).10.1055/s-1990-27081 ↗
12. 12) L. Levien and T. Prewitt, Am. Mineral. 66, 324 (1981).
13. 13) C. Baerlocher and L. B. McCusker, Database of Zeolite Structures, http://www.iza-structure.org/databases.
14. 14) D. M. Bibby and M. P. Dale, Nature 317, 157 (1985).10.1038/317157a0 ↗
15. 15) E. M. Flanigen, J. M. Bennett, R. W. Grose, J. P. Cohen, R. L. Patton, R. M. Kirchner and J. V. Smith, Nature 271, 512 (1978).10.1038/271512a0 ↗
16. 16) P. S. Salmon, A. Zeidler, M. Shiga, Y. Onodera and S. Kohara, Phys. Rev. B 107, 144203 (2023).10.1103/PhysRevB.107.144203 ↗
17. 17) S. V. King, Nature 213, 1112 (1967).10.1038/2131112a0 ↗
18. 18) D. S. Franzblau, Phys. Rev. B 44, 4925 (1991).10.1103/PhysRevB.44.4925 ↗
19. 19) C. S. Marians and L. W. Hobbs, J. Non-Cryst. Solids 124, 242 (1990).10.1016/0022-3093(90)90269-R ↗
20. 20) P. K. Gupta, J. Am. Ceram. Soc. 76, 1088 (1993).10.1111/j.1151-2916.1993.tb03725.x ↗
21. 21) J. P. Rino, I. Ebbsjö, R. K. Kalia, A. Nakano and P. Vashishta, Phys. Rev. B 47, 3053 (1993).10.1103/PhysRevB.47.3053 ↗
22. 22) R. L. Mozzi and B. E. Warren, J. Appl. Crystallogr. 2, 164 (1969).10.1107/S0021889869006868 ↗
23. 23) J. C. Neuefeind and K.-D. Liss, Berich. Bunsen Gesell. 100, 1341 (1996).10.1002/bbpc.19961000812 ↗
24. 24) K. Kobayashi, M. Okumura, H. Nakamura, M. Itakura, M. Machida, S. Urata and K. Suzuya, Sci. Rep. 13, 18721 (2023).10.1038/s41598-023-44732-0 ↗
25. 25) R. F. Pettifer, R. Dupree, I. Farnan and U. Sternberg, J. Non-Cryst. Solids 106, 408 (1988).10.1016/0022-3093(88)90299-2 ↗
26. 26) Y. Onodera, S. Kohara, P. S. Salmon, A. Hirata, N. Nishiyama, S. Kitani, A. Zeidler, M. Shiga, A. Masuno, H. Inoue, S. Tahara, A. Polidori, H. E. Fischer, T. Mori, S. Kojima, H. Kawaji, A. I. Kolesnikov, M. B. Stone, M. G. Tucker, M. T. McDonnell, A. C. Hannon, Y. Hiraoka, I. Obayashi, T. Nakamura, J. Akola, Y. Fujii, K. Ohara, T. Taniguchi and O. Sakata, NPG Asia Mater. 12, 85 (2020).10.1038/s41427-020-00262-z ↗