Skip to main content Accessibility help

Crystallographic studies and X-ray diffraction patterns of Ba5R8Zn4O21 by Rietveld refinements

  • W. Wong-Ng (a1), J. A. Kaduk (a1) and J. Dillingham (a1)


The structure of the Ba5R8Zn4O21 series (R=lanthanides) was investigated using X-ray Rietveld refinements. The compounds were successfully prepared for R=Eu, Gd, Dy, Ho, Er, Tm, and Yb. Ba5R8Zn4O21 crystallizes in the tetragonal space group I4/m; for R=Yb to Eu, a ranges from 13.635 02(5) to 13.960 62(9) Å, c from 5.658 46(3) to 5.784 83(5) Å, and V from 1051.987(8) to 1127.459(14) Å3. The Zn2+ ions adopt a fivefold distorted square pyramidal coordination. The seven-coordinate R3+ reside in monocapped trigonal prisms. These prisms share edges, and form layers stacked along the c axis. There are two types of BaO polyhedra: bicapped square prisms (BaO10), and irregular BaO10 polyhedra. For larger R, Ba5R8Zn4O21 was not stable, and tetragonal BaR2ZnO5(La, Nd) and orthorhombic BaR2ZnO5(Sm) phases were observed instead.


Corresponding author

a)Electronic mail:


Hide All
Bonamico, M., Mazzone, G., Vaciago, A., and Zambonelli, L. (1965). “Structural studies of metal dithiocarbamates. II. The crystal and molecular structure of zinc diethylduthiocarbamate,” Acta Crystallogr. ACCRA9 19, 898909. acc, ACCRA9
Brese, N. E., and O’Keeffe, M. (1991). “Bond-valence parameters for solids,” Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK B47, 192197. acl, ASBSDK
Brown, I. D., and Altermatt, D. (1985). “Bond-valence parameters obtained from a systematic analysis of the inorganic crystal structure database,” Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK B41, 244247. acl, ASBSDK
Campa´, J. A., Gutierrez-Puebla, E., Monge, M. A., Rasines, I., and Ruiz Valero, C. (1991). “The novel R2Ba1.25NiO5.25 (R=Tm, Yb, Lu) Structure Type,” J. Solid State Chem. JSSCBI 95, 360364. jss, JSSCBI
Cieplak, M. Z., Xiao, G., Chien, C. L., Bakhshai, A., Artymowicz, D., Bryden, W., Stalick, J. K., and Rhyne, J. J. (1990). “Incorporation of gold into YBa2Cu3O7: Structure and Tc Enhancement,” Phys. Rev. B PRBMDO 42, 62006208. prb, PRBMDO
Hall, D., and Moore, F. H. (1966). “The crystal structure of NN-Disalicylidene-ethylenediaminezinc(II) monohydrate,” J. Chem. Soc. A 1811–1824.
Hazen, R. M., Finger, L. W., Angel, R. A., Prewitt, C. T., Ross, N. L., Mao, H. K., and Hadidiacos, C. G. (1987). “Crystallographic description of phases in the Y-Ba-Cu-O superconductor,” Phys. Rev. B PRBMDO 35, 72387241. prb, PRBMDO
Kaduk, J. A., Wong-Ng, W., Greenwood, W., and Dillingham, J. (1999). “Crystal structure and reference powder patterns of BaR2ZnO5 (R=La, Nd, Sm, Eu, Gd, Ho, Y, Er and Tm),” J. Res. Natl. Inst. Stand. Technol. JRITEF 104, 147171. jri, JRITEF
Klu¨ver, E., Peters, E., and Mu¨ller-Buschbaum, H. K. (1992). “Zwei weitere oxometallate zum Ba5Mn4Ln8O21-Typ:Ba5Mn4Sm8O21 und Ba5Mn4Ho8O21,J. Alloys Compd. JALCEU 189, 101105. jal, JALCEU
Larson, A. C., and von Dreele, R. B. (1994). “GSAS, The General Structure Analysis System,” US Government Contract No. W-7405-ENG-36 by the Los Alamos National Laboratory, which is operated by the University of California for the U.S. Department of Energy.
Miceli, P. F., Tarascon, J. M., Greene, L. H., Barboux, P., Rotella, F. J., and Jorgensen, J. (1988). “Role of bond lengths in the 90-K superconductor: A neutron powder-diffraction study of YBa2Cu3−xCoxO7−y,Phys. Rev. B PRBMDO 37, 59325935. prb, PRBMDO
Michel, C., Er-Rakho, L., and Raveau, B. (1981). “Les oxydes La4−2xBa2+2xCu2−xO10−2x: Une structure inedite constituee de groupements CuO4 carres plans isoles,” J. Solid State Chem. JSSCBI 39, 161167. jss, JSSCBI
Michel, C., Er-Rakho, L., and Raveau, B. (1982). “Une nouvelle famille structurale: Les oxydes Ln4−2xBa2+2xZn2−xO10−2x (Ln=La, Nd),” J. Solid State Chem. JSSCBI 42, 176182. jss, JSSCBI
Michel, C., and Raveau, B. (1982). “Les oxydes A2BaCuO5 (A=Y, Sm, Eu, Gd, Dy, Ho, Er, Yb),” J. Solid State Chem. JSSCBI 43, 7380. jss, JSSCBI
Michel, C., and Raveau, B. (1983). “Ln2BaZnO5 and Ln2BaZn1−xCuxO5: A series of zinc oxides with zinc in a pyramidal coordination,” J. Solid State Chem. JSSCBI 49, 150156. jss, JSSCBI
Michel, C., and Raveau, B. (1984). “Copper doped zinc oxide Y2BaZnO5: ESR and optical investigation,” Mater. Res. Bull. MRBUAC 19, 849855. mrb, MRBUAC
Mu¨ller-Buschbaum, H. K., and Klu¨ver, E. (1992). “Ein neues oxometallat mit mangan(II): Ba5Mn4Nd8O21,Z. Anorg. Allg. Chem. ZAACAB 612, 2124. zaa, ZAACAB
Mu¨ller-Buschbaum, H. K., and Rabbow, Ch. (1992). “Die Kristallstruktur von Ba5Mn4Gd8O2,J. Alloys Compd. JALCEU 190, L27L28. jal, JALCEU
Powder Diffraction File, produced by the International Centre for Diffraction Data, 12 Campus Blvd., Newtown Square, PA 19073-3273.
Rabbow, Ch., and Mu¨ller-Buschbaum, Hk. (1994). “Zur kristallstruktur von erdalkalimetall-lanthanoid-oxozinkaten: (1) Ba2Tm2Zn8O13, (II) Ba2Y2Zn8O13, (III) BaEr2ZnO5 und (IV) Ba5Er8Zn4O21,J. Alloys Compd. JALCEU 206, 163167. jal, JALCEU
Rietveld, H. M. (1969). “A profile refinement method for nuclear and magnetic structures,” J. Appl. Crystallogr. JACGAR 2, 6571. acr, JACGAR
Sfreddo, O., Rabbow, Ch., and Muller-Buschbaum, Hk. (1997). “Zur kristallchemie von oxozinkat-platinaten und oxozinkaten der zusammenstaung Ba17Tm16Zn8Pt4O57 und Ba5Tm8Zn4O21,Z. Anorg. Allg. Chem. ZAACAB 623, 699704. zaa, ZAACAB
Shannon, R. D. (1976). “Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides,” Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 32, 751767. aca, ACACBN
Shannon, R. D., and Prewitt, C. T. (1969). “Effective ionic radii in oxides and fluorides,” Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 25, 925946. aca, ACACBN
Stalick, J. K., and Wong-Ng, W. (1990). “Neutron diffraction study of the ‘brown phase’ BaNd2CuO5,Mater. Lett. MLETDJ 9, 401404. mal, MLETDJ
Taibi, M., Aride, J., Darriet, J., Moqine, A., and Boukhari, A. (1990). “Structure cristalline de l’oxyde Nd2BaZnO5,J. Solid State Chem. JSSCBI 86, 233237. jss, JSSCBI
Watkins, S. F., and Fronczek, F. R. (1987).
Watkins, S. F., Fronczek, F. R., Wheelock, K. S., Goodrich, R. G., Hamilton, W. O., and Johnson, W. W. (1988). “The crystal structure of Y2BaCuO5,Acta Crystallogr. Sect. C: Cryst. Struct. Commun. ACSCEE C44, 36. acg, ACSCEE
Wong-Ng, W., Kaiser, D., Gale, F., Watkins, S. F., and Fronczek, F. (1990). “X-ray crystallographic studies of a thermomechanically detwinned single crystal of Ba2YCu3O6+x,Phys. Rev. B PRBMDO 41, 42204223. prb, PRBMDO
Wong-Ng, W., Kuchinskin, M., Paretzkin, B., and McMurdie, H. F. (1989). “Crystal chemistry and phase equilibrium studies of BaO-1/2R2O3-CuO. I. X-ray powder characterization of BaR2CuO5 and related compounds,” Powder Diffr. PODIE2 4, 28. pdj, PODIE2
Wong-Ng, W., Toby, B. H., and Greenwood, W. (1998). “Crystallographic studies of BaR2ZnO5 (R=La, Nd, Ho, Er and Y),” Powder Diffr. PODIE2 13 (3), 144151. pdj, PODIE2
Xiao, G., Streita, F. H., Gavrin, A., Du, Y. W., and Chien, C. L. (1987). “Effect of transition-metal elements on the superconductivity of Y-Ba-Cu-O,” Phys. Rev. B PRBMDO 35, 87828784. prb, PRBMDO
Young, R. A. (1995). The Rietveld Method, International Union of Crystallography Monograph (Oxford Science, Oxford).

Crystallographic studies and X-ray diffraction patterns of Ba5R8Zn4O21 by Rietveld refinements

  • W. Wong-Ng (a1), J. A. Kaduk (a1) and J. Dillingham (a1)


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed.