Acta Cryst. (2007). E63, i151  [ doi:10.1107/S1600536807026098 ]

The -phase of SrTeO₃ at 583 K

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

Online 6 June 2007

Key indicators

• Single-crystal X-ray study
• T = 583 K
• Mean (e-O) = 0.027 Å
• R factor = 0.042
• wR factor = 0.103
• Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT432_ALERT_2_A Short Inter X...Y Contact  Te3    ..  O11     ..       2.92 Ang. 

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O31     ..       2.87 Ang.
 RESPONSE: see _publ_section_comment.
  see _publ_section_comment.

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O33     ..       2.79 Ang.
 RESPONSE: see _publ_section_comment.
  see _publ_section_comment.

PLAT432_ALERT_2_A Short Inter X...Y Contact  Te6    ..  O33     ..       2.79 Ang. 

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O31     ..       2.87 Ang.
 RESPONSE: see _publ_section_comment.
  see _publ_section_comment.

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O33     ..       2.79 Ang.
 RESPONSE: see _publ_section_comment.
  see _publ_section_comment.

PLAT432_ALERT_2_A Short Inter X...Y Contact  Te6    ..  O31     ..       2.87 Ang. 

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O31     ..       2.87 Ang.
 RESPONSE: see _publ_section_comment.
  see _publ_section_comment.

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O33     ..       2.79 Ang.
 RESPONSE: see _publ_section_comment.
  see _publ_section_comment.


Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        Te1     
PLAT430_ALERT_2_B Short Inter D...A Contact  O33    ..  O61     ..       2.82 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O51    ..  O61     ..       2.84 Ang. 

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 =      10.27
            Cell volume su given      =       8.00
RADNW01_ALERT_1_C  The radiation wavelength lies outside the expected range
            for the supplied radiation type. Expected range 0.56080-0.56085
            Wavelength given =    0.56086
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.77 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.69 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Te2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Te3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Te4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Te5     
PLAT430_ALERT_2_C Short Inter D...A Contact  O23    ..  O42     ..       2.87 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  Te5    ..  O32     ..       3.28 Ang. 

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O31     ..       2.87 Ang.
 RESPONSE: see _publ_section_comment.
  see _publ_section_comment.

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O33     ..       2.79 Ang.
 RESPONSE: see _publ_section_comment.
  see _publ_section_comment.


Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 2.00
            Tmin and Tmax reported:      0.141     0.389
            Tmin and Tmax expected:      0.056     0.338
            RR =      2.203
            Please check that your absorption correction is appropriate.
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           19.97
           From the CIF: _reflns_number_total               2285
           Count of symmetry unique reflns         2293
           Completeness (_total/calc)             99.65%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present        yes
PLAT794_ALERT_5_G Check Predicted Bond Valency for Te1         (4)       4.69      
PLAT794_ALERT_5_G Check Predicted Bond Valency for Te2         (4)       4.27      
PLAT794_ALERT_5_G Check Predicted Bond Valency for Te3         (4)       4.10      
PLAT794_ALERT_5_G Check Predicted Bond Valency for Te4         (4)       4.31      
PLAT794_ALERT_5_G Check Predicted Bond Valency for Te5         (4)       4.02      
PLAT794_ALERT_5_G Check Predicted Bond Valency for Te6         (4)       4.09      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

   3 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   9 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   6 ALERT type 5 Informative message, check

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