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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Three new phosphates with isolated P2O7 units: noncentrosymmetric Cs2Ba3(P2O7)(2) and centrosymmetric Cs2BaP2O7 and LiCsBaP2O7
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Three new phosphates with isolated P2O7 units: noncentrosymmetric Cs2Ba3(P2O7)(2) and centrosymmetric Cs2BaP2O7 and LiCsBaP2O7

机译：具有隔离的P2O7单元的三种新型磷酸盐：非中心对称的Cs2Ba3（P2O7）（2）和中心对称的Cs2BaP2O7和LiCsBaP2O7

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摘要

Three new phosphates, a noncentrosymmetric (NCS) Cs2Ba3(P2O7)(2) and centrosymmetric (CS) Cs2BaP2O7 and LiCsBaP2O7, have been synthesized from high -temperature solutions for the first time. Analysis of the structures determined by single -crystal X-ray diffraction showed that although the three compounds contained isolated P207 units, they yielded different three-dimensional (3D) networks: Cs2Ba3(P2O7)(2) crystallized in the NCS Orthorhombic space group P2(1)2(1)2(1), Cs2BaP2O7 in the CS monoclinic space group (P2O7)(2) and LiCsBaP2O7, having an identical stoichiometry with Cs2BaP2O7, crystallized in monoclinic space group, P2(1)/c. Structural comparisons suggested the differences between their 3D frameworks to be due to differences between the sizes and coordination environments of the cations. Characterizations including thermal and optical analyses showed Cs2Ba3(P2O7)(2) and Cs2BaP2O7 to melt congruently, and Cs2Ba3(P2O7)(2) to exhibit a wide transparent region with a cut-off edge below 176 nm. The NLO properties and electronic structures of these compounds were investigated using first -principles calcualtions.
机译：首次从高温溶液中合成了三种新的磷酸盐，即非中心对称（NCS）Cs2Ba3（P2O7）（2）和中心对称（CS）Cs2BaP2O7和LiCsBaP2O7。通过单晶X射线衍射确定的结构分析表明，尽管这三种化合物包含孤立的P207单元，但它们产生了不同的三维（3D）网络：在NCS正交空间群P2中结晶的Cs2Ba3（P2O7）（2）。 （1）2（1）2（1），CS单斜空间群（P2O7）（2）中的Cs2BaP2O7和与Cs2BaP2O7相同的化学计量的LiCsBaP2O7，在单斜空间群P2（1）/ c中结晶。结构比较表明，其3D框架之间的差异是由于阳离子的大小和配位环境之间的差异所致。包括热分析和光学分析在内的表征显示Cs2Ba3（P2O7）（2）和Cs2BaP2O7完全融化，Cs2Ba3（P2O7）（2）呈现出宽阔的透明区域，其截止边缘低于176 nm。使用第一性原理计算研究了这些化合物的NLO性质和电子结构。

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