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The families of oxides with stoichiometry RE2BaMO5 (where RE is a trivalent rare earth, and M is Co2+, Ni2+, Cu2+, Zn2+, Pd2+ or Pt2+) are known as the green phases in studies of Y-Ba-Cu-O superconductor ceramics. These oxides are not superconductors but nevertheless present interesting structural types. In this work, the synthesis and structural characterization using the Rietveld method applied to X-ray powder diffraction data for Eu1.8La0.2BaZnO5 (europium lanthanum barium zinc oxide) are presented. The compound is isostructural with Y2BaZnO5. The two sites for Y3+ are occupied by Eu3+, while La3+ ions partially occupy one of these sites.
Supporting information
Key indicators
- Powder X-ray study
- T = 300 K
- Mean (n-O) = 0.014 Å
- Disorder in main residue
- R factor = 0.000
- wR factor = 0.000
- Data-to-parameter ratio = 23.3
checkCIF/PLATON results
No syntax errors found
Alert level A
GEOM005_ALERT_1_A _geom_angle_atom_site_label_1 is missing
Label identifying the atom site 1.
Alert level C
REFI015_ALERT_1_A _refine_ls_shift/su_max is missing
Maximum shift/s.u. ratio after final refinement cycle.
The following tests will not be performed
SHFSU_01
REFI023_ALERT_1_C _refine_diff_density_max is missing
Maximum value of final difference map (e A-3).
The following tests will not be performed
DIFMN_01,DIFMX_01,DIFMX_02
REFI024_ALERT_1_C _refine_diff_density_min is missing
Minimum value of final difference map (e A-3).
The following tests will not be performed
DIFMN_01,DIFMN_02,DIFMN_03
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?
PLAT128_ALERT_4_C Non-standard setting of Space group Pnma .... Pbnm
PLAT301_ALERT_3_C Main Residue Disorder ......................... 10.00 Perc.
2 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
7 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: DIFFRAC/AT (Siemens, 1993); cell refinement: Please provide details; program(s) used to solve structure: Please provide details; program(s) used to refine structure: FULLPROF (Rodríguez-Carvajal, 1990); molecular graphics: ATOMS (Dowty, 2000); software used to prepare material for publication: ATOMS.
europium lanthanum barium zinc oxide
top
Crystal data top
Eu1.8La0.2BaZnO5 | F(000) = 1003.2 |
Mr = 584.03 | Dx = 7.4 (1) Mg m−3 |
Orthorhombic, Pbnm | Cu Kα radiation, λ = 1.54175 Å |
Hall symbol: -P 2c 2ab | T = 300 K |
a = 7.1952 (1) Å | Particle morphology: homogeneous micrometric particles |
b = 12.5720 (2) Å | pale yellow |
c = 5.8035 (1) Å | flat_sheet, 20 × 20 mm |
V = 524.97 (1) Å3 | Specimen preparation: Prepared at 1473 K |
Z = 4 | |
Data collection top
Siemens D5000 diffractometer | Data collection mode: reflection |
Radiation source: sealed X-ray tube, Cu Kα | Scan method: step |
Graphite monochromator | 2θmin = 10.025°, 2θmax = 110.025°, 2θstep = 0.020° |
Specimen mounting: packed powder sample container | |
Refinement top
Refinement on Inet | Profile function: pseudo-Voigt modified by Thompson et al. (1987) |
Rwp = Please supply | 34 parameters |
RBragg = 0.071 | 0 restraints |
5001 data points | Background function: linear interpolation between a set background points with refinable heights |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Eu1 | 0.1163 (3) | 0.29211 (14) | 0.25000 | 0.0035 (5) | |
Eu2 | 0.3975 (3) | 0.07426 (15) | 0.25000 | 0.0014 (5) | 0.8 |
La | 0.3975 (3) | 0.07426 (15) | 0.25000 | 0.0014 (5) | 0.2 |
Ba | 0.9268 (3) | 0.90100 (14) | 0.25000 | 0.0019 (5) | |
Zn | 0.6846 (6) | 0.6500 (3) | 0.25000 | 0.015 (1) | |
O1 | 0.156 (2) | 0.4235 (12) | −0.016 (2) | 0.014 (2) | |
O2 | 0.362 (2) | 0.2315 (10) | 0.489 (2) | 0.014 (2) | |
O3 | 0.088 (3) | 0.1018 (14) | 0.25000 | 0.014 (2) | |
Bond lengths (Å) top
Eu1—O1 | 2.28 (2) | Ba—O1ix | 3.38 (1) |
Eu1—O1i | 2.28 (2) | Ba—O1x | 3.38 (1) |
Eu1—O2 | 2.37 (1) | Ba—O1xi | 3.24 (1) |
Eu1—O2ii | 2.39 (1) | Ba—O2ix | 2.96 (1) |
Eu1—O2iii | 2.39 (1) | Ba—O2xii | 3.07 (1) |
Eu1—O2i | 2.37 (1) | Ba—O2xiii | 3.07 (1) |
Eu1—O3 | 2.40 (2) | Ba—O2x | 2.96 (1) |
La—O1iv | 2.31 (1) | Ba—O3xiv | 2.78 (2) |
La—O1v | 2.47 (2) | Ba—O3xii | 2.904 (1) |
La—O1vi | 2.47 (2) | Ba—O3xv | 2.904 (1) |
La—O1vii | 2.31 (1) | Zn—O1xv | 2.00 (1) |
La—O2 | 2.43 (1) | Zn—O1xvi | 2.00 (1) |
La—O2i | 2.43 (1) | Zn—O2xii | 2.15 (1) |
La—O3 | 2.25 (2) | Zn—O2xiii | 2.15 (1) |
Ba—O1viii | 3.24 (1) | Zn—O3xvii | 2.05 (2) |
Symmetry codes: (i) x, y, −z+1/2; (ii) x−1/2, −y+1/2, −z+1; (iii) x−1/2, −y+1/2, z−1/2; (iv) x+1/2, −y+1/2, −z; (v) −x+1/2, y−1/2, −z+1/2; (vi) −x+1/2, y−1/2, z; (vii) x+1/2, −y+1/2, z+1/2; (viii) x+1/2, −y+3/2, −z; (ix) −x+3/2, y+1/2, −z+1/2; (x) −x+3/2, y+1/2, z; (xi) x+1/2, −y+3/2, z+1/2; (xii) −x+1, −y+1, z−1/2; (xiii) −x+1, −y+1, −z+1; (xiv) x+1, y+1, z; (xv) −x+1, −y+1, z+1/2; (xvi) −x+1, −y+1, −z; (xvii) −x+1/2, y+1/2, −z+1/2. |
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