Acta Cryst. (2005). E61, i231-i233  [ doi:10.1107/S1600536805022269 ]

NASICON-type Li_2.5K_0.16Na_0.34Cr₂(PO₄)₃

S. Kouass and H. Boughzala

Online 19 October 2005

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (P-O) = 0.002 Å
• Disorder in solvent or counterion
• R factor = 0.025
• wR factor = 0.072
• Data-to-parameter ratio = 9.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.67       
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          1       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      42.00 Perc. 

Alert level G
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies.
           From the CIF: _cell_formula_units_Z    6
           From the CIF: _chemical_formula_sum  Cr2 K0.16 Li2.50 Na0.34 O12 P3
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           Cr        12.00     12.00    0.00
           K          0.96      0.93    0.03
           Li        15.00     14.99    0.01
           Na         2.04      2.07   -0.03
           O         72.00     72.00    0.00
           P         18.00     18.00    0.00

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   2 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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