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Acta Cryst. (2004). E60, i18-i21  [ doi:10.1107/S160053680400025X ]

LiMn2O4: a spinel-related low-temperature modification

K. Tateishi, K. Suda, D. du Boulay, N. Ishizawa and S. Oishi

Online 17 January 2004

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem...          4
Author Response: The checkCIf software suggested the possibility of pseudosymmetry I41/amd. However the merge R factor was 10.7% after transforming the unit cell from orthorhombic to tetragonal. In addition the difference between the a and b cell dimensions was 0.028(2)\%A, which is 14 times larger than the esu. Therefore the tetragonality was discarded. 
PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem...          m
Author Response: The checkCIf software suggested the possibility of pseudosymmetry I41/amd. However the merge R factor was 10.7% after transforming the unit cell from orthorhombic to tetragonal. In addition the difference between the a and b cell dimensions was 0.028(2)\%A, which is 14 times larger than the esu. Therefore the tetragonality was discarded. 
PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem...          m
Author Response: The checkCIf software suggested the possibility of pseudosymmetry I41/amd. However the merge R factor was 10.7% after transforming the unit cell from orthorhombic to tetragonal. In addition the difference between the a and b cell dimensions was 0.028(2)\%A, which is 14 times larger than the esu. Therefore the tetragonality was discarded. 
PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Spacegroup .    I41/amd
Author Response: The checkCIf software suggested the possibility of pseudosymmetry I41/amd. However the merge R factor was 10.7% after transforming the unit cell from orthorhombic to tetragonal. In addition the difference between the a and b cell dimensions was 0.028(2)\%A, which is 14 times larger than the esu. Therefore the tetragonality was discarded. 

Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      3.046
            Test value =      2.500
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.66       
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       3.05 e/A   3
Author Response: Maximum (positive) residual density exists at 0.71\%A from Mn3 as stated in the experimental section. 
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?


Alert level C
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
Author Response: Maximum (negative) residual density exists at 1.65\%A from Li2 as stated in the experimental section. 
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      3.203
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 ............       0.11 Ratio 
PLAT087_ALERT_2_C Unsatisfactory S value (Too High) ..............       3.20       


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

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

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