Acta Cryst. (2011). E67, i25  [ doi:10.1107/S160053681100688X ]

Li₂Ca_1.5Nb₃O₁₀ from X-ray powder data

B.-C. Zhu and K.-B Tang

Online 12 March 2011

Key indicators

• Powder X-ray study
• T = 298 K
• Mean (Nb-O) = 0.004 Å
• Disorder in main residue
• R factor = 0.000
• wR factor = 0.000
• Data-to-parameter ratio = 0.0

checkCIF/PLATON results

No syntax errors found




Alert level C
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
PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ...         -6 Units
PLAT731_ALERT_1_C Bond    Calc 1.93940(10), Rep  1.93940(3) ......       3.33 su-Ra
              NB1  -O1      1.555   1.545                    #          1      

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         15 Perc.
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................        100 Perc.
PLAT794_ALERT_5_G Note: Tentative Bond Valency for Nb1     (V)           5.16      
PLAT794_ALERT_5_G Note: Tentative Bond Valency for Nb2     (V)           5.97      
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found          ?
PLAT982_ALERT_1_G The reported f' Value Deviates from the IT-value         Ca     
PLAT982_ALERT_1_G The reported f' Value Deviates from the IT-value         Nb     
PLAT982_ALERT_1_G The reported f' Value Deviates from the IT-value          O     
PLAT983_ALERT_1_G The Reported f" Value Deviates from the IT-value         Ca     
PLAT983_ALERT_1_G The Reported f" Value Deviates from the IT-value         Nb     
PLAT983_ALERT_1_G The Reported f" Value Deviates from the IT-value          O     

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  11 ALERT level G = General information/check it is not something unexpected

  11 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

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