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Cyclophosphate MBi(P4O12) (M = Cs, Rb): Structure Change Giving Rise to Property Enhancement
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-07-24 , DOI: 10.1021/acs.cgd.0c00948 Yu-Kun Lian 1 , Tong Yu 1 , Lin Xiong 1 , Li-Ming Wu 1 , Ling Chen 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-07-24 , DOI: 10.1021/acs.cgd.0c00948 Yu-Kun Lian 1 , Tong Yu 1 , Lin Xiong 1 , Li-Ming Wu 1 , Ling Chen 1
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The structure–property relationship has always been the foundation of material design. Herein, we report two new cyclotetraphosphates containing no rare earth element, cubic CsBi(P4O12) and its isostructural RbBi(P4O12). Single crystal diffraction data reveal their I43d structures featuring the isolated cyclic [P4O12] building blocks with multiple orientations. Interestingly, compared to the monoclinic linear chain CsBi(PO3)4, the symmetry change caused by the cycling of the [PO4] tetrahedral building units give rise to a strong NLO response in a non-phase-matching behavior with a maximum SHG intensity about 4.2 times that of KDP that agrees well with the DFT calculation results (static d36 = 4.917 pm/V). More insightfully, the cyclomerization of the [PO4] tetrahedral building unit also associates with the anionic condensation, which may be responsible for the excellent bulk ionic conductivity of 2.91 × 10–5 S·cm–1 at 383 K, with an activation energy of only 0.18 eV, which is one of the lowest values among phosphates.
中文翻译：
环磷酸盐MBi（P 4 O 12）（M = Cs，Rb）：结构变化使性能增强
结构-属性关系一直是材料设计的基础。在此，我们报告了两种不含环稀土元素CsBi（P 4 O 12）及其同构RbBi（P 4 O 12）的新型环四磷酸盐。单晶衍射数据揭示了它们的I 4 3 d结构，这些结构具有孤立的具有多个方向的环状[P 4 O 12 ]构建块。有趣的是，与单斜链线性CsBi（PO 3）4相比，[PO 4的循环引起的对称性变化]四面体建筑单元在非相位匹配行为中产生很强的NLO响应，最大SHG强度约为KDP的4.2倍，这与DFT计算结果十分吻合（静态d 36 = 4.917 pm / V）。更具有洞察力的是，[PO 4 ]四面体结构单元的环化还与阴离子缩合有关，这可能是在383 K下具有2.91×10 –5 S·cm –1的出色的本体离子电导率和活化能的原因。仅为0.18 eV，这是磷酸盐中最低的值之一。
更新日期：2020-09-02
中文翻译：
环磷酸盐MBi（P 4 O 12）（M = Cs，Rb）：结构变化使性能增强
结构-属性关系一直是材料设计的基础。在此，我们报告了两种不含环稀土元素CsBi（P 4 O 12）及其同构RbBi（P 4 O 12）的新型环四磷酸盐。单晶衍射数据揭示了它们的I 4 3 d结构，这些结构具有孤立的具有多个方向的环状[P 4 O 12 ]构建块。有趣的是，与单斜链线性CsBi（PO 3）4相比，[PO 4的循环引起的对称性变化]四面体建筑单元在非相位匹配行为中产生很强的NLO响应，最大SHG强度约为KDP的4.2倍，这与DFT计算结果十分吻合（静态d 36 = 4.917 pm / V）。更具有洞察力的是，[PO 4 ]四面体结构单元的环化还与阴离子缩合有关，这可能是在383 K下具有2.91×10 –5 S·cm –1的出色的本体离子电导率和活化能的原因。仅为0.18 eV，这是磷酸盐中最低的值之一。
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