Acta Cryst. (2008). E64, i65  [ doi:10.1107/S1600536808026421 ]

Natural perovskite: (Ca^II_0.95 (1)Ce^III_0.011 (2)Na^I_0.010 (4))(Fe^III_0.022 (2)Ti^IV_0.98 (1))O₃

É. G. Gravina, J. D. Ayala and N. G. Fernandes

Online 30 August 2008

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean () = 0.000 Å
Some non-H atoms missing
• Disorder in main residue
• R factor = 0.041
• wR factor = 0.104
• Data-to-parameter ratio = 51.4

checkCIF/PLATON results

No syntax errors found






Alert level C
PLAT301_ALERT_3_C Main Residue  Disorder .........................      23.00 Perc.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula 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       

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_type* data.
            Atom count from _chemical_formula_sum:Ca0.96 Ce00000000 Fe.02 Na0000
            Atom count from the _atom_type data:  Ca1 O3 Ti1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  Ca0.96 Ce0.01 Fe0.02 Na0.01 O3 T
           TEST: Compare cell contents of formula and atom_site data
           WARNING: Unexpected atom type is in site list: Ca2+
           WARNING: Unexpected atom type is in site list: Ce3+
           WARNING: Unexpected atom type is in site list: Na+
           WARNING: Unexpected atom type is in site list: Ti4+
           WARNING: Unexpected atom type is in site list: Fe3+
           WARNING: Formula and atom_type_symbol element names mismatch.

           atom    Z*formula  cif sites diff
           O         12.00     12.00    0.00
           Ca         3.84      0.00    3.84
           Ti         3.92      0.00    3.92
           Fe         0.08      0.00    0.08
           Ce         4.00      0.00    4.00
           Na         4.00      0.00    4.00
            WARNING: Site labels do not match formula elements

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   3 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
   0 ALERT type 5 Informative message, check

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