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Published on: April 14, 2020
NH4B5O7(OH)2 and CsRbB10O14(OH)4·H2O: Two Hydroxyborates Feature Significant Optical Anisotropy and Contain
Xueli Du1,2, Haoran Wang2,3, Haoran Liu2,3
1State Key Laboratory of Chemistry and Utilization of Carbon-Based Energy Resources, College of Chemistry, Xinjiang University, Urumqi 830017, China.
Abstract:
Two hydroxyborates, NH4B5O7(OH)2 and CsRbB10O14(OH)4·H2O, featuring hydroxylated fundamental building blocks (FBBs) [B5O8(OH)2]3-, were synthesized via the high-temperature melting method and hydrothermal synthesis method. Both compounds contain 1∞[B5O7(OH)2] chains that assemble into pseudo-2D layers via O-H···O/N-H···O hydrogen bonds and further interconnect into 3D frameworks. Despite slight structural differences between the B3O5 rings in the [B5O8(OH)2]3- FBB of the two compounds, they exhibit comparable band gaps (6.68 and 6.61 eV, respectively) and calculated birefringence (0.076 and 0.069 at 546 nm, respectively). First-principles calculations reveal the structure-property relationships, highlighting the influence of anionic group arrangement on optical performance.
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