Publication details for Professor Tom LancasterZhang, R.H., Abbett, B.M., Read, G., Lang, F., Lancaster, T., Tran, T.T., Halasyarnani, P.S., Blundell, S.J., Benedek, N.A. & Hayward, M.A. (2016). La2SrCr2O7: Controlling the Tilting Distortions of n=2 Ruddlesden-Popper Phases through A-Site Cation Order. Inorganic Chemistry 55(17): 8951-8960.
- Publication type: Journal Article
- ISSN/ISBN: 0020-1669 (print), 1520-510X (electronic)
- DOI: 10.1021/acs.inorgchem.6b01445
- Further publication details on publisher web site
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Author(s) from Durham
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.