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La2SrCr2O7 : controlling the tilting distortions of n=2 Ruddlesden-Popper phases through A-site cation order.

Zhang, R.H. and Abbett, B.M. and Read, G. and Lang, F. and Lancaster, T. and Tran, T.T. and Halasyarnani, P.S. and Blundell, S.J. and Benedek, N.A. and Hayward, M.A. (2016) 'La2SrCr2O7 : controlling the tilting distortions of n=2 Ruddlesden-Popper phases through A-site cation order.', Inorganic chemistry., 55 (17). pp. 8951-8960.

Abstract

The n = 2 Ruddlesden−Popper phase La2SrCr2O7 adopts a highly unusual structural configuration in which the cooperative rotations of the CrO6 octahedra are out of phase in all three Cartesian directions (ΦΦΦz/ΦΦΦz; a−a−c−/a−a−c−). First-principles DFT calculations indicate that this unusual structural arrangement can be attributed to coupling between the La/Sr A-site distribution and the rotations of the CrO6 units, which combine to relieve the local deformations of the chromium−oxygen octahedra.

Item Type:Article
Full text:(AM) Accepted Manuscript
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Full text:(AM) Accepted Manuscript
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Status:Peer-reviewed
Publisher Web site:https://doi.org/10.1021/acs.inorgchem.6b01445
Publisher statement:This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.inorgchem.6b01445.
Date accepted:05 November 2016
Date deposited:25 May 2018
Date of first online publication:09 August 2016
Date first made open access:No date available

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