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Polymorphs, phase transitions and stability in BaM2(PO4)2 M = Mn, Fe, Co systems

Abstract

BaM2(PO4)2 (M2+ transition metals) compounds display a variety of polymorphs, among whose the well-known rhombohedral -form stand at the origin of a series of (quasi)2D-magnetic behaviors intensively studied in the last decades. We have prepared original -variants for M = Fe2+ and Mn2+ and investigated their stabilities and sequence of phase transitions by analogy to the already reported M = Co2+ case. Heating the -phases lead to a variety of structural rearrangements between , ’ and β variants, according to unified 1st order reconstructive transitions. However, spontaneous long-time transformations in ambient conditions    (Fe case) versus    (Co case) denote a contrasted hierarchy of stable compounds verified by DFT calculations. Interestingly, in -BaFe2(PO4)2 the quasi triangular Fe2+O3+2 coordination is rarely observed and relies on one very short Fe-O distance of ca. 1.78 Å, destabilizing the edifice in favor of most stable FeO6 in the -type, as verified by Crystal Orbital Hamilton Population (COHP) analysis.

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Publication details

The article was received on 26 Jul 2019, accepted on 10 Oct 2019 and first published on 11 Oct 2019


Article type: Research Article
DOI: 10.1039/C9QI00934E
Inorg. Chem. Front., 2019, Accepted Manuscript

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    Polymorphs, phase transitions and stability in BaM2(PO4)2 M = Mn, Fe, Co systems

    B. Leclercq, H. Kabbour, A. M. Arevalo-Lopez, M. Huvé, S. Daviero-Minaud, C. Minaud, I. Blazquez Alcover and O. Mentré, Inorg. Chem. Front., 2019, Accepted Manuscript , DOI: 10.1039/C9QI00934E

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