(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2003). E59, i80-i82 [ doi:10.1107/S1600536803009061 ]

Reinvestigation of -Li₃TaO₄

D. du Boulay, A. Sakaguchi, K. Suda and N. Ishizawa

Online 30 April 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (Ta-O) = 0.003 Å
R factor = 0.033
wR factor = 0.026
Data-to-parameter ratio = 32.7

checkCIF results

No syntax errors found


 Alert Level B:



PLAT_112  Alert B ADDSYM Detects Additional (Pseudo) Symm. Elem.         -4

Author response: Li3TaO4 has an ordered but distorted rock salt structure. Rock salt has cubic symmetry. It is therefore not suprising that pseudo symmetry elements exist. The symmetry element in question is a possible -4 fold axis about a [1 0 2] vector of the lattice we report here. That vector constitutes the c-axis of a pseudo-tetragonal cell of dimensions 8.508x8.516x16.66 \b=90.232 where a and b are vectors identical to those we report here. However, the authors are confident that a!=b so that tetragonality can be excluded. The authors are also confident that \b=90 so that orthorhombicity can be excluded. In addition the structural geometries along a and b differ to an appreciable extent.


 Alert Level C:



GOODF_01  Alert C The least squares goodness of fit parameter lies              
          outside the range 0.80 <> 2.00                                        
          Goodness of fit given =      3.034                                    


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 1 Alert Level C = Please check

Reinvestigation of -Li3TaO4

D. du Boulay, A. Sakaguchi, K. Suda and N. Ishizawa

Key indicators

checkCIF results

Reinvestigation of -Li₃TaO₄