Titre du document / Document title

The bootstrap method as a test for non-centrosymmetricity : Application to tazheranite (Zr, Ca, Ti)O₂

Auteur(s) / Author(s)

PRENCIPE M. ⁽¹⁾ ; FERRARIS G. ⁽¹⁾ ; SOBOLEVA S. V. ⁽²⁾ ;

Affiliation(s) du ou des auteurs / Author(s) Affiliation(s)

⁽¹⁾ Università di Torino, Dipartimento Scienze Mineralogiche e Petrologiche, Via Valperga Caluso 35, 10125 Torino, ITALIE
⁽²⁾ Russian Acad. Sci., Inst. of Ore Deposits, Petrography, Mineralogy and Geochemistry, Staromonetny per. 35, 109017 Moscow, RUSSIE, FEDERATION DE

Résumé / Abstract

The bootstrap statistical method is applied to the analysis of single-crystal X-ray diffraction data of tazheranite [(Zr,Ca,Ti)O₂; cubic, a = 5.117 Å], in order to establish the significance of statistical estimators of non-centrosymmetricity. The lack of the inversion centre is successfully proved showing that the average structure of tazheranite has space group F43m, due to a different repartition of oxygen vacancies between two sites of the fluorite-type structure. Instead, classical estimators of the intensity distribution and of the refinements were not able to discriminate between Fm3m and F43m space groups.

Revue / Journal Title

Zeitschrift für Kristallographie   ISSN 0044-2968   CODEN ZEKRDZ 

Source / Source

1999, vol. 214, n^o7, pp. 373-377 (16 ref.)

Langue / Language

Anglais
Revue : Allemand

Editeur / Publisher

Oldenbourg, München, ALLEMAGNE  (1921) (Revue)

Mots-clés anglais / English Keywords

Experimental study ; XRD ; Structure resolution ; Crystal structure ; Statistical method ; Bootstrap ; Statistical estimation ; Non centrosymmetric crystals ; Minerals ; Zirconium oxides ; Calcium oxides ; Titanium oxides ; Inorganic compounds ; Transition element compounds ;

Mots-clés français / French Keywords

Etude expérimentale ; Diffraction RX ; Résolution structurale ; Structure cristalline ; Méthode statistique ; Bootstrap ; Estimation statistique ; Cristal non centrosymétrique ; Minéral ; Zirconium oxyde ; Calcium oxyde ; Titane oxyde ; Tazheranite ; (Zr,Ca,Ti)O2 ; Ca O Ti Zr ; Composé minéral ; Métal transition composé ;

Mots-clés espagnols / Spanish Keywords

Resolución estructural ; Método estadístico ; Bootstrap ; Estimación estadística ; Cristal sin centro simetría ;

Localisation / Location

INIST-CNRS, Cote INIST : 915, 35400008579923.0020