Citation: CHEN Zu-Hua, FANG Yuan, WU Bo, WU Yu-Feng, FAN Zhi-Yu, SA Bai-Sheng, ZHENG Fu-Nan, HUANG Jin-Tao. Study of the Site Occupancy Ordering Behaviors of Cations in the A_xMn_1-xFe₂O₄ Ferrites (A=Zn, Ni)[J]. Chinese Journal of Inorganic Chemistry, ;2016, 32(3): 377-385. doi: 10.11862/CJIC.2016.026 shu

Study of the Site Occupancy Ordering Behaviors of Cations in the A_xMn_1-xFe₂O₄ Ferrites (A=Zn, Ni)

CHEN Zu-Hua ¹ ,
FANG Yuan ¹ ,
WU Bo ^1,*,, ,
WU Yu-Feng ¹ ,
FAN Zhi-Yu ¹ ,
SA Bai-Sheng ¹ ,
ZHENG Fu-Nan ² ,
HUANG Jin-Tao ²

1.
College of Material Science and Technology, Fuzhou University, Fuzhou 350100, China
2.
TDK Xiamen Co., Ltd. Xiamen 361021, China

Corresponding author: WU Bo, wubo@fzu.edu.cn
Received Date: 27 October 2015
Revised Date: 12 November 2015

Figures(4)

Based on the crystal structure of spinel, we applied the thermodynamic ternary sublattices model to investigate the site occupancy ordering behaviors of Zn²⁺, Ni²⁺, Mn²⁺ and Fe³⁺ on the 8a and 16d sublattices in the Zn_xMn_1-xFe₂O₄ and Ni_xMn_1-xFe₂O₄ by combining thermodynamic calculations with first-principles calculations. Our results suggest that in the manganese ferrites, Mn²⁺ occupies the 8a sublattice completely, and Fe³⁺ occupies the 16d sublattice at room temperature, which belongs to a normal spinel. The site configuration is (Fe_0.09³⁺Mn_0.91²⁺) [Fe_1.91³⁺Mn_0.09²⁺]O₄, when the ferrite is subjected to the heat treatment of 1 273 K. When the temperature increases to 1 473 K, the site configuration is (Fe_0.11³⁺Mn_0.89²⁺)[Fe_1.89³⁺Mn_0.11²⁺]O₄, which agrees well with the available reliable experimental results. In the zinc ferrites, Zn²⁺ occupies the 8a sublattice completely, and Fe³⁺ completely occupies the 16d sublattice at room temperature. It also belongs to normal spinel, and the cations trend to exchange the site occupancy each other at higher temperature. In the Ni ferrites, all Ni²⁺ occupies the 16d sublattice, and the Fe³⁺ cations occupy both the 8a and the 16d sublattices, which agrees with the experimental results. It belongs to an inverse spinel. Then, the relationship between the occupancy behaviors and the composition, as well as the heat treatment temperature in the Zn_xMn_1-xFe₂O₄ and Ni_xMn_1-xFe₂O₄ were established based on theoretically predictions.
- spinel,
- Mn-Zn ferrites,
- ordering behavior,
- thermodynamic model,
- first-principles calculations
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Study of the Site Occupancy Ordering Behaviors of Cations in the AxMn1-xFe2O4 Ferrites (A=Zn, Ni)

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Study of the Site Occupancy Ordering Behaviors of Cations in the A_xMn_1-xFe₂O₄ Ferrites (A=Zn, Ni)