beta-BaGa[B4O8(OH)](H2O) and Ba4Ga[B10O18(OH)(5)](H2O): new barium galloborates featuring unusual [B4O8(OH)](5-) and [B10O18(OH)(5)](11-) clusters
beta-BaGa[B4O8(OH)](H2O) and Ba4Ga[B10O18(OH)(5)](H2O): new barium galloborates featuring unusual [B4O8(OH)](5-) and [B10O18(OH)(5)](11-) clusters
复制标题
beta-BaGa[B4O8(OH)](H2O) 和 Ba4Ga[B10O18(OH)(5)](H2O)：新型镓硼酸钡，具有不寻常的 [B4O8(OH)](5-) 和 [B10O18(OH)(5)
DOI：
10.1039/c4ra06564f
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发表时间：
2014
期刊：
影响因子：
3.9
通讯作者：
Mao Jiang-Gao
中科院分区：
文献类型：
--
作者：
Yang Hui;Hu Chun-Li;Song Jun-Ling;Mao Jiang-Gao
采用水热法合成了两种新的镓酸钡配合物：β-BaGa[B_4O_8（OH）]（H_2O）（1）和Ba_4Ga [B_10O_18（OH）_5]（H_2O）（2）。化合物1为中心对称空间群P的晶体结构，由[B4 O 8（OH）]5-团簇和[Ga 2 O 8]10-二聚体通过B-O-Ga键连接而成的二维阴离子层，Ba 2+离子和水分子位于层间空间。相邻的镓酸盐层通过水分子的氢键连接。化合物2在极性空间群Cc中结晶。在该结构中，[B10 O 18（OH）5]11−簇和[GaO 4]5−四面体相互连接，形成由Ba 2+离子和水分子填充的3D网络，该网络由基于不寻常的Ga 3B 16 19元环（MR）的1D隧道组成。水分子与Ba 2+离子配位，并且还与镓酸盐网络形成氢键。二次谐波产生（SHG）的测量表明，化合物2显示出约0.2倍的KH 2 PO 4（KDP）的弱SHG响应。研究了这两种化合物的光学性质、铁电性质、压电性质、热稳定性以及基于密度泛函理论的理论计算。
Two new barium galloborates, namely, β-BaGa[B4O8(OH)](H2O) (1) and Ba4Ga[B10O18(OH)5](H2O) (2), have been synthesized by hydrothermal reactions. Compounds 1 crystallizes in centrosymmetric space group P and displays two-dimensional (2D) anionic layers composed of [B4O8(OH)]5− clusters and [Ga2O8]10− dimers interconnected by B–O–Ga linkages, furthermore Ba2+ ions and water molecules are located at the interlayer space. The neighbouring galloborate layers are connected via hydrogen bonds of water molecules. Compound 2 crystallizes in a polar space group Cc. In the structure, [B10O18(OH)5]11− clusters and [GaO4]5− tetrahedra are connected with each other to form a 3D network filled by Ba2+ ions and water molecules which consist of 1D tunnels based on unusual Ga3B16 19-member rings (MRs). The water molecules are coordinated with the Ba2+ ions and also form hydrogen bonds with the galloborate network. Second harmonic generation (SHG) measurements indicate that compound 2 displays a weak SHG response of about 0.2 times that of KH2PO4 (KDP). Optical properties, ferroelectric properties, piezoelectric properties, thermal stability and theoretical calculations based on density functional theory (DFT) methods of both compounds have also been studied.