Revealing the Crystal Structure of Anhydrous Calcium Oxalate, Ca[C2O4], by a Combination of Atomistic Simulation and Rietveld Refinement

Autor:	Rüdiger Kniep, Oliver Hochrein, Annu Thomas
Rok vydání:	2008
Předmět:	Inorganic Chemistry Crystallography chemistry.chemical_compound Polymorphism (materials science) Rietveld refinement Chemistry Calcium oxalate Anhydrous Crystal structure
Zdroj:	Zeitschrift für anorganische und allgemeine Chemie. 634:1826-1829
ISSN:	1521-3749 0044-2313
DOI:	10.1002/zaac.200800207
Popis:	The existence of three different modifications of anhydrous calcium oxalate is reported since decades. Their crystal structures, however, remained unclear, yet. In the present work the crystal structure of the so-called β-modification was revealed by a combination of atomistic computer simulations and Rietveld refinements of the X-ray powder pattern. No indication for polymorphism was obtained.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3cb81fd28f659e8be1628750b8dfdf09 https://doi.org/10.1002/zaac.200800207 Zobrazit plný text záznamu Plný text