Precision of a crystal structure derived from a synchrotron X-ray powder pattern. The structure of Barium oxalate hydrate, BaC2O4·2H2O

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Persistent URL	http://purl.org/net/epubs/work/34554
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Record Id	34554
Title	Precision of a crystal structure derived from a synchrotron X-ray powder pattern. The structure of Barium oxalate hydrate, BaC₂O₄·2H₂O
Contributors	AN Christensen (Aarhus U.), RG Hazell (Aarhus U.), AMT Bell (Keele U.), A Altomare (Bari U.)
Abstract	Abstract: The crystal structure of barium oxalate hydrate, BaC2O4 . 2H(2)O, was reinvestigated using a synchrotron X-ray powder pattern and a single crystal X-ray data set. The compound is monoclinic, a = 7.538(1), b = 11.062(1), c = 7.105(1) Angstrom, beta = 105.42(1)degrees, space group P2(1)/c, with Z = 4. The precision of the structure arrived at with the synchrotron X-ray powder pattern is not as high as that obtained with the single crystal X-ray data. The barium atoms are bonded to the oxalate ions and to the water molecules with nine barium oxygen bonds in the range 2.71(1)-2.97(1) Angstrom. The structure has hydrogen bonds in the range 2.72(2)-2.91(2) Angstrom, and the oxalate ion has only a minor deviation from planarity.
Organisation	CCLRC , SRS , 2.3
Keywords	Chemistry , Crystal Structure , Diffractometer , Radiation
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Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Journal Article	J Phys Chem Solids 56, no. 10 (1995): 1359-1362.	doi:10.1016/0022-3697(95)00070-4	christensen.pdf	1995