Novel cubic-phase pyrochlore Sb(III)2Sn(IV)2O7 transformed from Sn(II)2Sb(V)2O7: First-principles calculation-based prediction and experimental evidence
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- 作者：Jinwen Shia ; jinwen_shi@mail.xjtu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Ya Liua ; Zhenxiong Huanga ; Zhaohui Zhoua ; Junkai Dengb ; Xu Liua ; Mingtao Lia ; mingtao@mail.xjtu.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Antimony tin oxide ; Crystal structure ; Electronic property ; First-principles calculation ; Pyrochlore
- 刊名：Materials & Design
- 出版年：2016
- 出版时间：15 November 2016
- 年：2016
- 卷：110
- 期：Complete
- 页码：207-213
- 全文大小：2592 K
文摘
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A novel structure of Sb(III)2Sn(IV)2O7 transformed from Sn(II)2Sb(V)2O7 was predicted by first-principles calculations.
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Theoretically predicted Sb(III)2Sn(IV)2O7 was successful prepared by simply annealing Sn(II)2Sb(V)2O7.
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Experimentally obtained crystal structures, valence states and optical properties validated against theoretical prediction.