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Structure of the fully ferroelectric/fully ferroelastic orthorhombic room-temperature phase of iron iodine boracite, Fe3B7O13I

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Published in Acta Crystallographica. C, Crystal Structure Communications. 1993, vol. 49, no. 4, p. 657-659
Abstract Fe<sub>3</sub>B<sub>7</sub>O<sub>13</sub>I, M<sub>r</sub>=578.13, orthorhombic, Pca2<sub>1</sub>, a=8.6540(3), b=8.6481(3), c=12.2336(5) A, v=915.57(6) A<sub>3</sub>, Z=4, D<sub>x</sub>=4.19Mg m<sub>-3</sub>, A(Mo Ka)=0.7107A, u08.31 mm<sub>-1</sub>, F(000)=1080, T=298K, R=0.03 for 1936 reflexions from an optically controlled single-domain crystal. The metal surroundings of the three Fe atoms are analysed in detail; two of three metal sites (Fe2, Fe3) have similar chemical environments and equal displacement parameters. The averaged difference between the two Fe-I distances is compared with those of other non-cubic boracites. It decreases linearly as the ionic radius of the halogen increases, except for boracites containing Cr and Cu atoms with degenerate electronic states (showing Jahn-Teller effect).
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KUBEL, Frank, JANNER, Anna-Maria. Structure of the fully ferroelectric/fully ferroelastic orthorhombic room-temperature phase of iron iodine boracite, Fe3B7O13I. In: Acta Crystallographica. C, Crystal Structure Communications, 1993, vol. 49, n° 4, p. 657-659. https://archive-ouverte.unige.ch/unige:80018

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