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The Structure of High Pressure Ca(OD)2II from Powder Neutron Diffraction: Relationship to the ZrO2and EuI2Structures

✍ Scribed by Kurt Leinenweber; Dan E. Partin; Udo Schuelke; Michael O'Keeffe; Robert B. Von Dreele


Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
548 KB
Volume
132
Category
Article
ISSN
0022-4596

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✦ Synopsis


The ''unquenchable'' high pressure form of Ca(OD) 2 [Ca(OH) 2 II] has been synthesized at 9 GPa and 400Β°C and recovered to ambient pressure at cryogenic temperatures. The structure was determined from powder neutron diffraction data using the Rietveld technique. The symmetry is monoclinic P2 1 /c with a ‫؍‬ 5.3979(4) A s , b ‫؍‬ 6.0931(4) A s , c ‫؍‬ 5.9852(4) A s , ‫؍‬ 103.581(6)Β°, Z ‫؍‬ 4 at 1 atm and 11 K. R wp ‫؍‬ 2.8%, R p ‫؍‬ 1.9%, reduced 2 ‫؍‬ 6.6. for 117 variables. The calcium and oxygen substructure is intermediate between that in -PbO 2 and that in fluorite; it was previously described as isostructural with baddeleyite (ZrO 2 ), but it is more accurately described as isostructural with EuI 2 . This structure is distinguished by the presence of a 3 6 anion net parallel to (100). Only one of the two kinds of D atoms in the structure shows appreciable hydrogen bonding to O, with a second neighbor D 2 O distance of 1.91 A s , and an O-D 2 O angle of 153.2Β°; the other D atom has 3 second-neighbor oxygens near 2.6 A s away.


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