Journal of Structural Chemistry

, Volume 59, Issue 8, pp 1761–1767 | Cite as

Crystalline, Electronic, and Vibrational Structures of Zinc Cyanides

  • Yu. M. BasalaevEmail author
  • A. M. Emelyanova
  • A. V. Sidorova


A model of ZnCN2 crystal with classical chalcopyrite structure is considered within density functional theory. The obtained equilibrium lattice parameters are a = 4.2395 Å and c = 6.5258 Å, the tetragonal compression is γ = 1.539, and the anion displacement is u = 0.346. The electronic structure, optical frequencies, and elastic constants are calculated for the simulated crystal ZnCN2 and for its isostructural analogue Zn(CN2). Some features of the electronic structure, vibrational modes, and chemical bonding are shown to result from the short-range order in the studied cyanides.


cyanide ZnCN2 Zn(CN2Zn(CN)2 chalcopyrite chemical bonding 


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  1. 1.
    B. F. Hoskins and R. Robson. J. Am. Chem. Soc., 1990, 112, 1546.CrossRefGoogle Scholar
  2. 2.
    D. J. Williams, D. E. Partin, F. J. Lincoln, J. Kouvetakis, and M. O′Keeffe. J. Sol. Stat. Chem., 1997, 134, 164.CrossRefGoogle Scholar
  3. 3.
    P. Ding, E. J. Liang, Y. Jia, and Z. Y. Du. J. Phys.: Condens. Matter., 2008, 20, 275224.Google Scholar
  4. 4.
    S. H. Lapidus, G. J. Halder, P. J. Chupas, and K. W. Chapman. J. Am. Chem. Soc., 2013, 135, 7621.CrossRefGoogle Scholar
  5. 5.
    M. Becker and M. Jansen. Acta Crystallogr., 2001, C57, 347.Google Scholar
  6. 6.
    R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V. R. Saunders, and C. M. Zicovich–Wilson. Zeit. Kristallogr., 2005, 220, 571.Google Scholar
  7. 7.
    A. D. Becke. J. Chem. Phys., 1993, 98, 5648.CrossRefGoogle Scholar
  8. 8.
    С. Lee, W. Yang, and R. G. Parr. Phys. Rev. B, 1988, 37, 785.CrossRefGoogle Scholar
  9. 9.
    H. J. Monkhorst and J. D. Pack. Phys. Rev. B, 1976, 13, 5188.CrossRefGoogle Scholar
  10. 10.
    J. E. Jaffe and A. Zunger. Phys. Rev. B, 1984, 29, 1882.CrossRefGoogle Scholar
  11. 11.
    Yu. M. Basalaev. Russ. Phys. J., 2014, 57, 558.CrossRefGoogle Scholar
  12. 12.
    Yu. M. Basalaev. J. Struct. Chem., 2016, 57(1), 8–13.CrossRefGoogle Scholar
  13. 13.
    Yu. M. Basalaev and M. V. Starodubtseva. J. Struct. Chem., 2016, 57(8), 1499–1504.CrossRefGoogle Scholar
  14. 14.
    Yu. M. Basalaev and A. V. Sidorova. J. Struct. Chem., 2018, 59(1), 15–19.CrossRefGoogle Scholar
  15. 15.
    Yu. M. Basalaev and A. S. Poplavnoi. Electronic Structure of Ternary Diamond–Like Compounds with Chalcopyrite Structure [in Russian]. INT, Kemerovo, 2009.Google Scholar
  16. 16.
    Yu. M. Basalaev and A. S. Poplavnoi. Crystal chemistry, electronic and vibrational structure of compounds with chalcopyrite lattice. In: Chalcopyrite: Chemical Composition, Occurrence and Uses / Deborah Cronin. N.Y.: Nova Science Publishers, 2014.Google Scholar
  17. 17.
    Yu. M. Basalaev and N. I. Gordienok. Russ. Phys. J., 2017, 60, 900.CrossRefGoogle Scholar
  18. 18.
    Yu. M. Basalaev, A. V. Kopytov, A. S. Poplavnoy, and I. S. Ryabchikov. J. Struct. Chem., 2017, 58(8), 1588–1596.CrossRefGoogle Scholar

Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • Yu. M. Basalaev
    • 1
    Email author
  • A. M. Emelyanova
    • 1
  • A. V. Sidorova
    • 1
  1. 1.Kemerovo State UniversityKemerovoRussia

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