Dang Yu, Chu Dongdong, Yang Zhihua, Shi Hongsheng, Pan Shilie
Research Center for Crystal Materials, CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, 40-1 South Beijing Road, Urumqi 830011, China.
Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.
Inorg Chem. 2022 Aug 29;61(34):13600-13607. doi: 10.1021/acs.inorgchem.2c02379. Epub 2022 Aug 18.
A new sodium hydroxyfluorooxoborate, NaBOF(OH) (NBOFH), was discovered and synthesized. NBOFH features the unprecedented [BOF(OH)] infinite chain constructed by the novel fundamental building block (FBB) of [BOF(OH)]. NBOFH has a large birefringence of 0.097 at 1064 nm and short ultraviolet (UV) cutoff edge below 200 nm. First-principles calculations and response electron distribution anisotropy (REDA) were performed to explain the structure-property relationships. This work provides a novel strategy for the synthesis of deep-ultraviolet birefringent crystals and enriches the structural diversity of the emerging hydroxyfluorooxoborates.
一种新型羟基氟氧硼酸钠，NaBOF(OH)（NBOFH）被发现并合成。NBOFH具有由新型基本结构单元[BOF(OH)]构建的前所未有的[BOF(OH)]无限链。NBOFH在1064 nm处具有0.097的大双折射，并且在200 nm以下具有短的紫外（UV）截止边缘。进行了第一性原理计算和响应电子分布各向异性（REDA）以解释结构-性能关系。这项工作为深紫外双折射晶体的合成提供了一种新策略，并丰富了新兴羟基氟氧硼酸盐的结构多样性。
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