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Ba6Zn6(B3O6)6(B6O12): Barium Zinc Borate Contains π-Conjugated [B3O6]3– Anions and [B6O12]6– Anion with Edge-Sharing BO4 Tetrahedra
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2022-10-28 , DOI: 10.1021/acs.inorgchem.2c03086 Wei-Jie Xie 1, 2 , Zhi Fang 2 , Jiang-Gao Mao 2
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2022-10-28 , DOI: 10.1021/acs.inorgchem.2c03086 Wei-Jie Xie 1, 2 , Zhi Fang 2 , Jiang-Gao Mao 2
Affiliation
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A novel barium zinc borate contains π-conjugated [B3O6]3– anions and [B6O12]6– anion with edge-sharing BO4 tetrahedra, Ba6Zn6(B3O6)6(B6O12), has been successfully synthesized via a high-temperature solution reaction. In its structure, the isolated planar π-conjugated B3O6 groups are interconnected by ZnO4 tetrahedra via corner sharing to construct a [Zn3(B3O6)3]3– single layer parallel to the ab plane with the large Zn3B6 9-member rings. Two adjacent [Zn3(B3O6)3]3– single layers are interconnected by [B6O12]6– anions into a two-dimensional [Zn6(B3O6)6(B6O12)]12– double layer with 1D tunnels of Zn4B8 12-member rings along the a-axis. Neighboring such double layers are packed in an A–B–A–B... fashion along the c axis, and the Ba2+ ions act as counterbalance cations filling in the voids of double layers. All of the planar π-conjugated [B3O6]3– groups in Ba6Zn6(B3O6)6(B6O12) are in approximately parallel arrangement, producing large optical anisotropy and birefringence. The UV–vis–NIR absorption spectrum manifests that the UV cutoff edge for the title compound is below 200 nm. Ba6Zn6(B3O6)6(B6O12) possesses the largest birefringence (0.115@1064 nm) among the zincoborates reported. Its thermal stability, infrared spectrum, and theoretical calculations were also performed.
中文翻译：
Ba6Zn6(B3O6)6(B6O12)：硼酸钡锌含有 π 共轭 [B3O6]3– 阴离子和 [B6O12]6– 阴离子，具有共享边的 BO4 四面体
一种新型硼酸钡锌包含 π 共轭 [B 3 O 6 ] 3–阴离子和 [B 6 O 12 ] 6–阴离子，具有共边 BO 4四面体，Ba 6 Zn 6 (B 3 O 6 ) 6 (B 6 O 12 ),已通过高温溶液反应成功合成。在其结构中，孤立的平面π共轭B 3 O 6基团由ZnO 4四面体通过共享角点相互连接，构成[Zn 3 (B 3O 6 ) 3 ] 3–单层平行于ab平面，具有大的 Zn 3 B 6 9 元环。两个相邻的[Zn 3 (B 3 O 6 ) 3 ] 3–单层通过[B 6 O 12 ] 6–阴离子相互连接成二维[Zn 6 (B 3 O 6 ) 6 (B 6 O 12 ) ] 12– Zn 4 B 8的一维隧道双层沿a轴的 12 元环。相邻的此类双层沿c轴以 A–B–A–B... 方式堆积，Ba 2+离子作为平衡阳离子填充双层的空隙。Ba 6 Zn 6 (B 3 O 6 ) 6 (B 6 O 12 )中的平面π共轭[B 3 O 6 ] 3–基团全部近似平行排列，产生较大的光学各向异性和双折射。UV-vis-NIR 吸收光谱表明标题化合物的 UV 截止边缘低于 200 nm。巴6Zn 6 (B 3 O 6 ) 6 (B 6 O 12 ) 在报道的硼酸锌中具有最大的双折射率 (0.115@1064 nm)。还对其进行了热稳定性、红外光谱和理论计算。
更新日期：2022-10-28
中文翻译：
Ba6Zn6(B3O6)6(B6O12)：硼酸钡锌含有 π 共轭 [B3O6]3– 阴离子和 [B6O12]6– 阴离子，具有共享边的 BO4 四面体
一种新型硼酸钡锌包含 π 共轭 [B 3 O 6 ] 3–阴离子和 [B 6 O 12 ] 6–阴离子，具有共边 BO 4四面体，Ba 6 Zn 6 (B 3 O 6 ) 6 (B 6 O 12 ),已通过高温溶液反应成功合成。在其结构中，孤立的平面π共轭B 3 O 6基团由ZnO 4四面体通过共享角点相互连接，构成[Zn 3 (B 3O 6 ) 3 ] 3–单层平行于ab平面，具有大的 Zn 3 B 6 9 元环。两个相邻的[Zn 3 (B 3 O 6 ) 3 ] 3–单层通过[B 6 O 12 ] 6–阴离子相互连接成二维[Zn 6 (B 3 O 6 ) 6 (B 6 O 12 ) ] 12– Zn 4 B 8的一维隧道双层沿a轴的 12 元环。相邻的此类双层沿c轴以 A–B–A–B... 方式堆积，Ba 2+离子作为平衡阳离子填充双层的空隙。Ba 6 Zn 6 (B 3 O 6 ) 6 (B 6 O 12 )中的平面π共轭[B 3 O 6 ] 3–基团全部近似平行排列，产生较大的光学各向异性和双折射。UV-vis-NIR 吸收光谱表明标题化合物的 UV 截止边缘低于 200 nm。巴6Zn 6 (B 3 O 6 ) 6 (B 6 O 12 ) 在报道的硼酸锌中具有最大的双折射率 (0.115@1064 nm)。还对其进行了热稳定性、红外光谱和理论计算。
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