Coupled anion and cation ordering in Sr3RFe4O10.5 (R=Y, Ho, Dy) anion-deficient perovskites
Coupled anion and cation ordering in Sr3RFe4O10.5 (R=Y, Ho, Dy) anion-deficient perovskites
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Sr3RFe4O10.5 (R=Y, Ho, Dy) 缺阴离子钙钛矿中阴离子和阳离子的耦合排序
DOI：
10.1016/j.jssc.2010.09.039
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发表时间：
2010
影响因子：
3.3
通讯作者：
E. Antipov
中科院分区：
文献类型：
--
作者：
A. Abakumov;H. D’Hondt;M. Rossell;A. Tsirlin;Olga Yu. Gutnikova;D. Filimonov;W. Schnelle;H. Rosner;J. Hadermann;G. Tendeloo;E. Antipov
在真空密封的石英管中，采用固相反应法制备了Sr3RFe4O10.5（R=Y，Ho，Dy）阴离子缺陷钙钛矿。透射电子显微镜和57 Fe穆斯堡尔谱证明了完整的A-阳离子和氧空位有序。基于密度泛函理论计算，通过从头算结构弛豫进一步改进了结构模型。化合物在四钙钛矿结构的晶胞中结晶，晶胞参数为：a_（42）/mnm，a_（42）/2ap_（11.3），a_（44）/16 p_（16）。氧空位存在于（FeO 5/4□3/4）层中，包括共角的FeO 4四面体和夹在FeO 6八面体层之间的FeO 5四棱锥。较小的R原子占据9倍配位位置，而10倍配位位置被较大的Sr原子占据。Fe亚晶格在至少500 K下是有序的反铁磁性，而稀土亚晶格在2K下保持无序。
The Sr3RFe4O10.5(R=Y, Ho, Dy) anion-deficient perovskites were prepared using a solid-state reaction in evacuated sealed silica tubes. Transmission electron microscopy and57Fe Mössbauer spectroscopy evidenced a complete A-cations and oxygen vacancies ordering. The structure model was further refined by ab initio structure relaxation, based on density functional theory calculations. The compounds crystallize in a tetragonal a≈2√2ap≈11.3Å, с≈4сp≈16Å unit cell (ap: parameter of the perovskite subcell) with the P42/mnm space group. Oxygen vacancies reside in the (FeO5/4□3/4) layers, comprising corner-sharing FeO4tetrahedra and FeO5tetragonal pyramids, which are sandwiched between the layers of the FeO6octahedra. Smaller R atoms occupy the 9-fold coordinated position, whereas the 10-fold coordinated positions are occupied by larger Sr atoms. The Fe sublattice is ordered aniferromagnetically up to at least 500K, while the rare-earth sublattice remains disordered down to 2K.
影响因子：
15
作者：
C. Tassel;J. M. Pruneda;N. Hayashi;Takashi Watanabe;A. Kitada;Y. Tsujimoto;H. Kageyama;K. Yoshimura;M. Takano;M. Nishi;K. Ohoyama;M. Mizumaki;N. Kawamura;J. Íñiguez;E. Canadell
通讯作者：
C. Tassel;J. M. Pruneda;N. Hayashi;Takashi Watanabe;A. Kitada;Y. Tsujimoto;H. Kageyama;K. Yoshimura;M. Takano;M. Nishi;K. Ohoyama;M. Mizumaki;N. Kawamura;J. Íñiguez;E. Canadell
影响因子：
3.3
作者：
Hodges, JP;Short, S;Kimball, CW
通讯作者：
Kimball, CW