On the polyhedral volume ratios VA/VB in perovskites ABX³

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dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorCaspi, ENen_AU
dc.contributor.authorYakovlev, SOen_AU
dc.date.accessioned2008-02-19T04:51:27Zen_AU
dc.date.accessioned2010-04-30T05:01:57Zen_AU
dc.date.available2008-02-19T04:51:27Zen_AU
dc.date.available2010-04-30T05:01:57Zen_AU
dc.date.issued2007-06en_AU
dc.date.statistics2007-06en_AU
dc.description.abstractThis paper presents analytical expressions for the calculation of ratios of cation coordination polyhedra volumes (VA/VB) for perovskites ABX³ of the Stokes–Howard diagram directly from atomic coordinates. We show the advantages of quantifying perovskite structure distortion with polyhedral volume ratios rather than with tilting angles, and discuss why space groups with multiple crystallographically inequivalent A or B sites (I4/mmm, Immm, P42/nmcetc.) are much less common than those with a single A and B site (I4/mcm, R c, Pnmaetc.). Analysis of crystallographic data for approximately 1300 perovskite structures of oxides, halides and chalcogenides from the Inorganic Crystal Structure Database revealed that the most highly distorted perovskites belong to the space group Pnma and formally lower-symmetry perovskites (I2/m, I2/a) are less distorted geometrically. Critical values of the VA/VB ratios for the most common phase transitions Pnma↔I4/mcm and Pnma↔R c are estimated to be 4.85 with the possible intermediate space group Imma stable in the very narrow range of VA/VB 4.8–4.9. Transitions to post-perovskite CaIrO3-type structures may be expected for VA/VB < 3.8. © 2007, International Union of Crystallographyen_AU
dc.identifier.citationAvdeev, M., Caspi, E. N., & Yakovlev, S. (2007). On the polyhedral volume ratios VA/VB in perovskites ABX3. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 63(3), 363-372. doi:10.1107/S0108768107001140en_AU
dc.identifier.govdoc1117en_AU
dc.identifier.issn0108-7681en_AU
dc.identifier.issue3en_AU
dc.identifier.journaltitleActa Crystallographica Section B: Structural Science, Crystal Engineering and Materialsen_AU
dc.identifier.pagination363-372en_AU
dc.identifier.urihttp://dx.doi.org/10.1107/S0108768107001140en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/997en_AU
dc.identifier.volume63en_AU
dc.language.isoenen_AU
dc.publisherInternational Union of Crystallographyen_AU
dc.subjectCrystal structureen_AU
dc.subjectCrystal-phase transformationsen_AU
dc.subjectPerovskitesen_AU
dc.subjectChemistryen_AU
dc.subjectPressure rangeen_AU
dc.subjectSymmetryen_AU
dc.titleOn the polyhedral volume ratios VA/VB in perovskites ABX³en_AU
dc.typeJournal Articleen_AU
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