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Experimental and theoretical investigations on high-pressure phase transition of Sr2Fe2O5
Zhu, F; Wu, Y; Lai, XJ; Qin, S; Yang, K; Liu, J; Wu, X; sqin@pku.edu.cn; xiang.wu@pku.edu.cn
2014
Source PublicationPHYSICS AND CHEMISTRY OF MINERALS
ISSN0342-1791
Volume41Issue:6Pages:449—459
AbstractSr2Fe2O5 is a typical oxygen-deficient perovskite and adopts brownmillerite phase (Ibm2, Z = 4) at ambient conditions. Its high-pressure structural behavior has been investigated by both synchrotron radiation X-ray diffraction with diamond anvil cell technique and first principles calculations. Experimental results clearly show that the brownmillerite Sr2Fe2O5 transforms into a tetragonal perovskite-type phase at 12.0 GPa and room temperature, and then into a Sr2Mn2O5-type phase (Pbam, Z = 2) at 23.3 GPa after high-temperature annealing. The Sr2Mn2O5-type phase is stable up to at least 60 GPa and it further undergoes a reversible transition to a lower symmetry phase at 79.1 GPa and similar to 2,000 K. The results from theoretical calculation not only confirm that the tetragonal phase of Sr2Fe2O5 is isostructural with the high-temperature structure of Ba2In2O5 (I4/mcm, Z = 4), but also predict a series of phase transitions from brownmillerite phase to Ba2In2O5-type phase at 6.9 GPa, and then to Sr2Mn2O5-type phase at 19.7 GPa, which coincides with present experiment results. Isothermal pressure-volume relationship of the Sr2Mn2O5-type phase can be well described by the Birch-Murnaghan Equation of State with V-0 = 111.6(10) angstrom(3), B (0) = 122(9) GPa, B'(0) = 4(fixed) experimentally and V (0) = 115.8(3) angstrom(3), B-0 = 92(4) GPa, B (0) (') = 4(fixed) theoretically. The transition mechanism from brownmillerite to Ba2In2O5-type phase is the displacement of four-coordinated Fe3+ ions to higher coordinated positions upon compression. In addition, a semiconductor-to-metal crossover is predicted from brownmillerite to Ba2In2O5-type or Sr2Mn2O5-type phase.
KeywordAugmented-wave Method Neutron-diffraction Magnetic-properties Brownmillerite Temperature Crystal System Srfeox State N=2
Indexed BySCI
Language英语
WOS IDWOS:000337035400008
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/14132
Collection中科院上海应用物理研究所2011-2019年
Corresponding Authorsqin@pku.edu.cn; xiang.wu@pku.edu.cn
Recommended Citation
GB/T 7714
Zhu, F,Wu, Y,Lai, XJ,et al. Experimental and theoretical investigations on high-pressure phase transition of Sr2Fe2O5[J]. PHYSICS AND CHEMISTRY OF MINERALS,2014,41(6):449—459.
APA Zhu, F.,Wu, Y.,Lai, XJ.,Qin, S.,Yang, K.,...&xiang.wu@pku.edu.cn.(2014).Experimental and theoretical investigations on high-pressure phase transition of Sr2Fe2O5.PHYSICS AND CHEMISTRY OF MINERALS,41(6),449—459.
MLA Zhu, F,et al."Experimental and theoretical investigations on high-pressure phase transition of Sr2Fe2O5".PHYSICS AND CHEMISTRY OF MINERALS 41.6(2014):449—459.
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