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Polymorphs, phase transitions and stability in BaM2(PO4)2 M = Mn, Fe, Co systems†
Inorganic Chemistry Frontiers ( IF 7 ) Pub Date : 2019-10-11 , DOI: 10.1039/c9qi00934e
Bastien Leclercq 1, 2, 3, 4, 5 , Houria Kabbour 1, 2, 3, 4, 5 , Angel Arevalo-Lopez 1, 2, 3, 4, 5 , Marielle Huvé 1, 2, 3, 4, 5 , Sylvie Daviero-Minaud 1, 2, 3, 4, 5 , Claire Minaud 1, 2, 3, 4, 5 , Ignacio Blazquez Alcover 1, 2, 3, 4, 5 , Olivier Mentré 1, 2, 3, 4, 5
Affiliation  

BaM2(PO4)2 (M2+ transition metals) compounds display a variety of polymorphs; among those, the well-known rhombohedral γ-form stands at the origin of a series of (quasi)2D-magnetic behaviors intensively studied in the last few decades. We have prepared original α-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 α-phases leads to a variety of structural rearrangements between α, α′ and β variants, according to unified 1st order reconstructive transitions. However, spontaneous long-time transformations under ambient conditions α → γ (Fe case) versus γ → α (Co case) denote a contrasted hierarchy of stable compounds verified by DFT calculations. Interestingly, in α-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 the most stable FeO6 in the γ-type, as verified by Crystal Orbital Hamilton Population (COHP) analysis.

中文翻译:

BaM 2(PO 42 M = Mn,Fe,Co体系中的多晶型物,相变和稳定性

BaM 2(PO 42(M 2+过渡金属)化合物具有多种多晶型物。其中,众所周知的菱形γ形是近几十年来大量研究的一系列(准)2D磁性行为的起源。我们已经为M = Fe 2+和Mn 2+准备了原始的α变量,并通过类似于已经报道的M = Co 2+的情况研究了它们的稳定性和相变序列。根据统一的一阶重构过渡,加热α相会导致α,α'和β变体之间发生多种结构重排。然而,在环境条件α→γ下(Fe情况),自发的长期转变γ→α(Co情况)的对比表示通过DFT计算验证的稳定化合物的对比层次。有趣的是,在α-钡铁氧体2(PO 42的准三角形的Fe 2+ ö 3 + 2协调很少观察到,并且依赖于一个非常短的Fe-O距离1.78Å,使建筑物不稳定,有利于γ型最稳定的FeO 6,已通过晶体轨道汉密尔顿人口(COHP)分析证实。
更新日期:2020-01-14
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