Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Boldyreva, Elena V. / Friese, Karen / Huppertz, Hubert / Jahn, Sandro / Tiekink, E. R. T.


IMPACT FACTOR 2018: 1.090
5-year IMPACT FACTOR: 2.159

CiteScore 2018: 1.47

SCImago Journal Rank (SJR) 2018: 0.892
Source Normalized Impact per Paper (SNIP) 2018: 0.722

Online
ISSN
2196-7105
See all formats and pricing
More options …
Volume 233, Issue 2

Issues

Two superstructures of Ce3Rh4Ge4

Daniel Voßwinkel
  • Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, 48149 Münster, Germany
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Rolf-Dieter Hoffmann
  • Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, 48149 Münster, Germany
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Volodymyr Svitlyk / Wilfried Hermes
  • Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, 48149 Münster, Germany
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Magnus Greiwe
  • Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, 48149 Münster, Germany
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Oliver Niehaus
  • Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, 48149 Münster, Germany
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Bernard Chevalier / Samir F. Matar / Adel F. Al Alam / Michel Nakhl
  • Plateforme de Recherche en Nanomatériaux et Nanosciences (PRN2), Ecole Doctorale Sciences et Technologies, Université Libanaise, Fanar, Lebanon
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Naïm Ouaini / Rainer Pöttgen
  • Corresponding author
  • Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, 48149 Münster, Germany
  • Email
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
Published Online: 2017-10-09 | DOI: https://doi.org/10.1515/zkri-2017-2092

Abstract

Two different samples of Ce3Rh4Ge4 were synthesized from different starting compositions by melting of the elements in an arc-melting furnace followed by annealing sequences in a sealed tantalum ampoule in a muffle furnace. The structures of two different stacking variants were refined on the basis of temperature dependent single-crystal X-ray diffractometer data. At high temperature Ce3Rh4Ge4 adopts the U3Ni4Si4 type structure with strongly enhanced anisotropic displacement parameters for the Rh1 atoms. For the two different crystals, additional reflections start to appear at different temperatures. The first crystal showed additional reflections already at room temperature (stacking variant I) and the second one showed additional reflections emerging below 270 K (stacking variant II). Stacking variant I could be described with the (3+1)D superspace group I2/m(α0γ)00; α=1/2a*, γ=1/2c*; (Z=2), 1252 F2 values, 48 variables, wR=0.0306 for the main and wR=0.0527 for 440 1st order satellite reflections, similar to Pr3Rh4Ge4. For stacking variant II the (3+1)D superspace group is Immm(α00)00s; α=1/2a*; (Z=2). The structure could be refined with 1261 F2 values, 53 variables and residuals of wR=0.0331 for the main reflections and wR=0.1755 (R1obs=0.0788) for the 1st order satellite reflections, [a=406.2(1), b=423.7(1) and c=2497.1(1) pm]. The commensurate description could be transformed to a three-dimensional (3D) supercell with space group Pnma and Z=4: a=812.5(1), b=423.7(1), c=2497.1(2) pm, 1261 F2 values, 69 variables and wR=0.0525. The relation of the U3Ni4Si4 type structure, the (3+1)D modulated and the 3D supercells are discussed on the basis of group-subgroup schemes. Ab initio electronic structure calculations are in line with the diffraction experiments, revealing the lowest total energy for the Pnma phase.

Keywords: cerium; commensurately modulated structure; DFT; electronic structure; germanide; group-subgroup scheme

References

  • [1]

    Ya. P. Yarmolyuk, L. G. Aksel’rud, Yu. N. Grin, V. S. Fundamenskii, E. I. Gladyshevskii, Sov. Phys. Crystallogr. 1979, 24, 332.Google Scholar

  • [2]

    E. Parthé, L. Gelato, B. Chabot, M. Penzo, K. Cenzual, R. Gladyshevskii, TYPIX–Standardized Data and Crystal Chemical Characterization of Inorganic Structure Types. Gmelin Handbook of Inorganic and Organometallic Chemistry, 8th edition, Springer, Berlin 1993.Google Scholar

  • [3]

    O. I. Bodak, M. G. Mis’kiv, A. T. Tyvanchuk, O. I. Kharchenko, E. I. Gladyshevskii, Izv. Akad. Nauk SSSR, Neorg. Mater. 1973, 9, 864.Google Scholar

  • [4]

    E. Hovestreydt, K. Klepp, E. Parthé, Acta Crystallogr. B 1982, 38, 1803.CrossrefGoogle Scholar

  • [5]

    V. A. Bruskov, O. I. Bodak, V. K. Pecharskii, Izv. Akad. Nauk SSSR Neorg. Mater. 1986, 22, 1573.Google Scholar

  • [6]

    M. F. Fedyna, V. K. Pecharskii, O. I. Bodak, Izv. Akad. Nauk SSSR Neorg. Mater. 1987, 23, 504.Google Scholar

  • [7]

    P. Rogl, B. Chevalier, J. Etourneau, J. Solid State Chem. 1990, 88, 429.CrossrefGoogle Scholar

  • [8]

    D. Kaczorowski, H. Noël, M. Potel, Physica B 1995, 206&207, 457.Google Scholar

  • [9]

    P. Salamakha, M. Konyk, O. Sologub, O. Bodak, J. Alloys Comp. 1996, 236, 206.CrossrefGoogle Scholar

  • [10]

    M. N. Norlidah, G. Venturini, B. Malaman, J. Alloys Comp. 1998, 267, 182.CrossrefGoogle Scholar

  • [11]

    H. Fujii, T. Mochiku, H. Takeya, A. Sato, Phys. Rev. B 2005, 72, 214520.CrossrefGoogle Scholar

  • [12]

    H. Fujii, J. Phys.: Condens. Matter 2006, 18, 8037.Google Scholar

  • [13]

    T. Mochiku, H. Fujii, H. Takeya, T. Wuernisha, K. Mori, T. Ishigaki, T. Kamiyama, K. Hirata, Physica C 2007, 463–465, 182.Google Scholar

  • [14]

    S. Kasahara, H. Fujii, T. Mochiku, H. Takeya, K. Hirata, Physica B 2008, 403, 1119.CrossrefGoogle Scholar

  • [15]

    A. Lipatov, A. Gribanov, A. Grytsiv, P. Rogl, E. Murashova, Yu. Seropegin, G. Giester, K. Kalmykov, J. Solid State Chem. 2009, 182, 2497.CrossrefGoogle Scholar

  • [16]

    A. Lipatov, A. Gribanov, A. Grytsiv, S. Safronov, P. Rogl, J. Rousnyak, Yu. Seropegin, G. Giester, J. Solid State Chem. 2010, 183, 829.CrossrefGoogle Scholar

  • [17]

    D. Voßwinkel, R.-D. Hoffmann, M. Greiwe, M. Eul, R. Pöttgen, Z. Kristallogr. 2016, 231, 641.Google Scholar

  • [18]

    R. Pöttgen, Th. Gulden, A. Simon, GIT Labor-Fachzeitschrift 1999, 43, 133.Google Scholar

  • [19]

    K. Yvon, W. Jeitschko, E. Parthé, J. Appl. Crystallogr. 1977, 10, 73.CrossrefGoogle Scholar

  • [20]

    A. P. Hammersley, S. O. Svensson, M. Hanfland, A. N. Fitch, D. Hausermann, High Press. Res. 1996, 14, 235.CrossrefGoogle Scholar

  • [21]

    V. Dyadkin, P. Pattison, V. Dmitriev, D. Chernyshov, J. Synchrotron Rad. 2016, 23, 825.CrossrefGoogle Scholar

  • [22]

    J. Rodriguez-Carvajal, IUCr Newsl. 2001, 26, 12.Google Scholar

  • [23]

    P. Hohenberg, W. Kohn, Phys. Rev. 1964, 136, B864.CrossrefGoogle Scholar

  • [24]

    W. Kohn, L. J. Sham, Phys. Rev. 1965, 140, A1133.CrossrefGoogle Scholar

  • [25]

    G. Kresse, J. Furthmüller, Phys. Rev. B 1996, 54, 11169.CrossrefGoogle Scholar

  • [26]

    G. Kresse, D. Joubert, Phys. Rev. B 1999, 59, 1758.Google Scholar

  • [27]

    P. E. Blöchl, Phys. Rev. B 1994, 50, 17953.CrossrefGoogle Scholar

  • [28]

    J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.CrossrefGoogle Scholar

  • [29]

    S. F. Matar, Progr. Solid State Chem. 2013, 41, 55.CrossrefGoogle Scholar

  • [30]

    A. D. Becke, K. E. Edgecombe, J. Chem. Phys. 1990, 92, 5397.CrossrefGoogle Scholar

  • [31]

    A. Savin, O. Jepsen, J. Flad, O. K. Andersen, H. Preuss, H. G. von Schnering, Angew. Chem. Int. Ed. Engl. 1992, 31, 187.CrossrefGoogle Scholar

  • [32]

    R. F. W. Bader, Chem. Rev. 1991, 91, 893.CrossrefGoogle Scholar

  • [33]

    L. Palatinus, Acta Crystallogr. B 2013, 69, 1.Google Scholar

  • [34]

    L. Palatinus, G. Chapuis, J. Appl. Crystallogr. 2007, 40, 786.CrossrefGoogle Scholar

  • [35]

    V. Petříček, M. Dušek, L. Palatinus, Z. Kristallogr. 2014, 229, 345.Google Scholar

  • [36]

    H. Bärnighausen, Commun. Math. Chem. 1980, 9, 139.Google Scholar

  • [37]

    U. Müller, Z. Anorg. Allg. Chem. 2004, 630, 1519.CrossrefGoogle Scholar

  • [38]

    U. Müller, Relating Crystal Structures by Group-subgroup Relations, in: (Eds. H. Wondratschek and U. Müller) International Tables for Crystallography, Vol. A1, Symmetry relations between space groups, John Wiley & sons, Ltd, 2nd Ed., Chichester 2010, p. 44.Google Scholar

  • [39]

    U. Müller, Symmetriebeziehungen zwischen verwandten Kristallstrukturen, Vieweg + Teubner Verlag, Wiesbaden, 2012.Google Scholar

  • [40]

    O. Niehaus, R.-D. Hoffmann, S. Tencé, B. Chevalier, R. Pöttgen, Z. Kristallogr. 2015, 230, 579.Google Scholar

  • [41]

    O. Niehaus, R.-D. Hoffmann, B. Chevalier, R. Pöttgen, Z. Kristallogr. 2016, 231, 143.Google Scholar

  • [42]

    P. Villars, K. Cenzual, Pearson’s Crystal Data: Crystal Structure Database for Inorganic Compounds (release 2016/17), ASM International®, Materials Park, Ohio (USA) 2016.Google Scholar

  • [43]

    J. Emsley, The Elements, Oxford University Press, Oxford 1999.Google Scholar

  • [44]

    V. Svitlyk, W. Hermes, B. Chevalier, S. F. Matar, E. Gaudin, D. Voßwinkel, D. Chernyshov, R.-D. Hoffmann, R. Pöttgen, Solid State Sci. 2013, 21, 6.CrossrefGoogle Scholar

  • [45]

    S. F. Matar, E. Gaudin, B. Chevalier, R. Pöttgen, Solid State Sci. 2007, 9, 274.CrossrefGoogle Scholar

About the article

Received: 2017-07-29

Accepted: 2017-09-06

Published Online: 2017-10-09

Published in Print: 2018-02-23


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, Volume 233, Issue 2, Pages 81–95, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1515/zkri-2017-2092.

Export Citation

©2018 Walter de Gruyter GmbH, Berlin/Boston.Get Permission

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

[1]
Paul Benjamin Klar, Iñigo Etxebarria, and Gotzon Madariaga
Acta Crystallographica Section A Foundations and Advances, 2019, Volume 75, Number 2, Page 260

Comments (0)

Please log in or register to comment.
Log in