Acta Cryst. (2008). E64, i52  [ doi:10.1107/S1600536808020151 ]

The -phase of SrTeO₃ at 780 K

V. E. Zavodnik, S. A. Ivanov and A. I. Stash

Online 31 July 2008

Key indicators

• Single-crystal X-ray study
• T = 780 K
• Mean (Te-O) = 0.027 Å
• R factor = 0.036
• wR factor = 0.095
• Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found



Alert level A
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5375

PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        Te1     

PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        Te2     

PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        Te3     

PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        Te5     

PLAT432_ALERT_2_A Short Inter X...Y Contact  Te6    ..  O31     ..       2.85 Ang. 

PLAT432_ALERT_2_A Short Inter X...Y Contact  Te6    ..  O31     ..       2.85 Ang. 

Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        Te4     

Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =      10.43
            Cell volume su given      =       8.00
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.782
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.86 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.53 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Te6     

PLAT430_ALERT_2_C Short Inter D...A Contact  O51    ..  O61     ..       2.88 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  Te3    ..  O11     ..       3.30 Ang. 

PLAT432_ALERT_2_C Short Inter X...Y Contact  Te3    ..  O11     ..       3.30 Ang. 

PLAT432_ALERT_2_C Short Inter X...Y Contact  Te5    ..  O32     ..       3.35 Ang. 

PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 1.50
            Tmin and Tmax reported:      0.169     0.475
            Tmin and Tmax expected:      0.084     0.413
            RR =      1.758
            Please check that your absorption correction is appropriate.

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  15 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster