In:
Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 71, No. 9 ( 2015-09-01), p. 1109-1113
Abstract:
Single crystals of the title compound, the post-perovskite-type CaIrO 3 [calcium iridium(IV) trioxide], have been grown from a CaCl 2 flux at atmospheric pressure. The crystal structure consists of an alternate stacking of IrO 6 octahedral layers and CaO 8 hendecahedral layers along [010]. Chains formed by edge-sharing of IrO 6 octahedra (point-group symmetry 2/ m ..) run along [100] and are interconnected along [001] by sharing apical O atoms to build up the IrO 6 octahedral layers. Chains formed by face-sharing of CaO 8 hendecahedra (point-group symmetry m 2 m ) run along [100] and are interconnected along [001] by edge-sharing to build up the CaO 8 hendecahedral layers. The IrO 6 octahedral layers and CaO 8 hendecahedral layers are interconnected by sharing edges. The present structure refinement using a high-power X-ray source confirms the atomic positions determined by Hirai et al. (2009) [ Z. Kristallogr. 224 , 345–350], who had revised our previous report [Sugahara et al. (2008). Am. Mineral. 93 , 1148–1152]. However, the displacement ellipsoids of the Ir and Ca atoms based on the present refinement can be approximated as uniaxial ellipsoids elongating along [100] , unlike those reported by Hirai et al. (2009). This suggests that the thermal vibrations of the Ir and Ca atoms are mutually suppressed towards the Ir...Ca direction across the shared edge because of the dominant repulsion between the two atoms.
Type of Medium:
Online Resource
ISSN:
2056-9890
DOI:
10.1107/S2056989015015649
DOI:
10.1107/S2056989015015649/wm5181sup1.cif
DOI:
10.1107/S2056989015015649/wm5181Isup2.hkl
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2015
detail.hit.zdb_id:
2843762-7
detail.hit.zdb_id:
2041947-8
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