Acta Cryst. (2006). E62, i50-i51  [ doi:10.1107/S1600536806004788 ]

Garnet-type Li_2.44K_0.56Cr₂(AsO₄)₃

S. Kouass, B. Bouzemi and H. Boughzala

Online 15 February 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (r-O) = 0.003 Å
• Disorder in main residue
• R factor = 0.028
• wR factor = 0.053
• Data-to-parameter ratio = 7.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT088_ALERT_3_B Poor Data / Parameter Ratio ....................       7.95       

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.147
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.15       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.12 Ratio 
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 ..          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       7.00 Perc. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O      ..  O       ..       2.86 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  O      ..  O       ..       2.88 Ang.  
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........       K,LI     
                    (K,LI) O                                                    
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........       K,LI     
                    (K,LI) O                                                    
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........       K,LI     
                    (K,LI) O                                                    
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........       K,LI     
                    (K,LI) O                                                    
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........       K,LI     
                    (K,LI) O                                                    
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........       K,LI     
                    (K,LI) O                                                    
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........       K,LI     
                    (K,LI) O                                                    
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........       K,LI     
                    (K,LI) O                                                    
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........       K,LI     
                    (K,LI) AS                                                   
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........       K,LI     
                    (K,LI) CR                                                   
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........       K,LI     
                    O      (K,LI)                                               
PLAT712_ALERT_1_C ANGLE   Unknown or Inconsistent Label ..........       K,LI     
                    AS     O      (K,LI)                                        
PLAT712_ALERT_1_C ANGLE   Unknown or Inconsistent Label ..........       K,LI     
                    CR     O      (K,LI)                                        

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    8
           From the CIF: _chemical_formula_sum  As3 Cr2 K0.56 Li2.44 O12
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           As        24.00     24.00    0.00
           Cr        16.00     16.00    0.00
           K          4.48      4.51   -0.03
           Li        19.52     19.49    0.03
           O         96.00     96.00    0.00

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  25 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

  21 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

Copyright © International Union of Crystallography
IUCr Webmaster