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ScMO(BO3) (M = Ca and Cd): new Sc-based oxyborates featuring interesting edge-sharing sandwich-like chains and UV
Ruru Ma1, Dongdong Xu, Yun Yang
1Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China. yangyun@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
Abstract:
Two new isostructural rare-earth oxyborates ScMO(BO3) (M = Ca and Cd) with a three-dimensional (3D) cationic framework and parallel arranged [BO3] triangles have been synthesized by the flux method. In the 3D cationic framework, an interesting sandwich-like basic building unit (BBU) is constructed by two [Ca(1)O4]6- chains and two [Sc(1)O4]5- chains. ScMO(BO3) melt incongruently, which shows that title compounds can be grown by the flux method. The UV cut-off edges for ScCaO(BO3) and ScCdO(BO3) are 230 and 249 nm, respectively. In addition, the first-principles calculations are performed to gain further insights into the relationship between the microscopic electronic structures and associated optical properties.
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