7 research outputs found

    Bi<sub>3</sub>OF<sub>3</sub>(IO<sub>3</sub>)<sub>4</sub>: Metal Oxyiodate Fluoride Featuring a Carbon-Nanotube-like Topological Structure with Large Second Harmonic Generation Response

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    Bi<sub>3</sub>OF<sub>3</sub>(IO<sub>3</sub>)<sub>4</sub>: Metal Oxyiodate Fluoride Featuring a Carbon-Nanotube-like Topological Structure with Large Second Harmonic Generation Respons

    Effects of the Orientation of [B<sub>5</sub>O<sub>11</sub>]<sup>7–</sup> Fundamental Building Blocks on Layered Structures Based on the Pentaborates

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    Four new layered pentaborates Rb<sub>4</sub>Ba<sub>2.5</sub>­B<sub>20</sub>O<sub>34</sub>­Br, Rb<sub>2</sub>Ba<sub>4</sub>­B<sub>20</sub>O<sub>34</sub>­Br<sub>2</sub>, Rb<sub>4</sub>Ba<sub>2.5</sub>­B<sub>20</sub>O<sub>34</sub>­Cl, and KBa­B<sub>5</sub>O<sub>9</sub> have been successfully synthesized via a high-temperature solution method; the former three are the first series of compounds reported in the Rb-Ba-B-O-X (X = halogen) system. Interestingly, the structures of the above compounds are composed of the same [B<sub>5</sub>­O<sub>11</sub>]<sup>7–</sup> fundamental building block (FBB), which could be further linked to form <sup>2</sup><sub>∞</sub>[B<sub>10</sub>­O<sub>17</sub>]<sup>4–</sup> double layers for the former three compounds and <sup>2</sup><sub>∞</sub>[B<sub>5</sub>­O<sub>9</sub>]<sup>3–</sup> single layers for the last one. The structure comparisons among all the available anhydrous pentaborates reveal that the structures of the anionic framework are affected by the relationship between the orientation of [B<sub>5</sub>­O<sub>11</sub>]<sup>7–</sup> FBB axes and the layer plane (parallel or perpendicular), which will produce the different number of terminal O atoms in the initial pentaborate blocks. The viewpoints give us a feasible way to investigate the layered structures and expand the structural diversity of borates. Furthermore, the infrared spectra, UV–vis–NIR diffuse reflectance spectra, and thermal behaviors of these compounds were also studied

    Computer-Assisted Design of a Superior Be<sub>2</sub>BO<sub>3</sub>F Deep-Ultraviolet Nonlinear-Optical Material

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    Deep-ultraviolet (DUV) nonlinear-optical (NLO) materials generating coherent DUV light by a direct second-harmonic-generation (SHG) process have long been pursued as industrially useful lasers. For several decades, KBe<sub>2</sub>BO<sub>3</sub>F<sub>2</sub> (KBBF) has been regarded as the best DUV-NLO material; it is characterized by a short DUV phase-matching edge of 161 nm and a large SHG coefficient of 0.47 pm/V. However, it suffers a strong layering tendency, hindering the growth of large crystals for commercial use. Here, we use a computer-aided swarm structure searching technique to design an alternative DUV-NLO material with a new atmospheric-pressure phase Be<sub>2</sub>BO<sub>3</sub>F<sub>2</sub> with a <i>P</i>6̅2<i>c</i> space group (γ-BBF) that outperforms the DUV-NLO properties of KBBF. The predicted DUV phase-matching edge and SHG coefficient of γ-BBF are 152 nm and 0.70 pm/V, respectively. The structure of γ-BBF reduces the layering tendency compared with KBBF because of the absence of K atoms in the γ-BBF crystal. Our work paves the way for superior DUV-NLO materials that can be grown as large crystals for commercial applications

    Chemical Cosubstitution-Oriented Design of Rare-Earth Borates as Potential Ultraviolet Nonlinear Optical Materials

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    A chemical cosubstitution strategy was implemented to design potential ultraviolet (UV) and deep-UV nonlinear optical (NLO) materials. Taking the classic β-BaB<sub>2</sub>O<sub>4</sub> as a maternal structure, by simultaneously replacing the Ba<sup>2+</sup> and [B<sub>3</sub>O<sub>6</sub>]<sup>3–</sup> units with monovalant (K<sup>+</sup>), divalent (alkaline earth metal), trivalent (rare-earth metal, Bi<sup>3+</sup>) ions, and the [B<sub>5</sub>O<sub>10</sub>]<sup>5–</sup> clusters through two different practical routes, 12 new mixed-metal noncentrosymmetric borates K<sub>7</sub>M<sup>II</sup>RE<sub>2</sub>(B<sub>5</sub>O<sub>10</sub>)<sub>3</sub> (M<sup>II</sup> = Ca, Sr, Ba, K/RE<sub>0.5</sub>; RE = Y, Lu, Gd) as well as K<sub>7</sub>M<sup>II</sup>Bi<sub>2</sub>(B<sub>5</sub>O<sub>10</sub>)<sub>3</sub> (M<sup>II</sup> = Pb, Sr) were successfully designed and synthesized as high-quality single crystals. The selected K<sub>7</sub>CaY<sub>2</sub>(B<sub>5</sub>O<sub>10</sub>)<sub>3</sub>, K<sub>7</sub>SrY<sub>2</sub>(B<sub>5</sub>O<sub>10</sub>)<sub>3</sub>, and K<sub>7</sub>BaY<sub>2</sub>(B<sub>5</sub>O<sub>10</sub>)<sub>3</sub> compounds were subjected to experimental and theoretical characterizations. They all exhibit suitable second-harmonic generation (SHG) responses, as large as that of commercial KH<sub>2</sub>PO<sub>4</sub> (KDP), and also exhibit short UV cutoff edges. These results confirm the feasibility of this chemical cosubstitution strategy to design NLO materials and that the three selected crystals may have potential application as UV NLO materials

    Chemical Cosubstitution-Oriented Design of Rare-Earth Borates as Potential Ultraviolet Nonlinear Optical Materials

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    A chemical cosubstitution strategy was implemented to design potential ultraviolet (UV) and deep-UV nonlinear optical (NLO) materials. Taking the classic β-BaB<sub>2</sub>O<sub>4</sub> as a maternal structure, by simultaneously replacing the Ba<sup>2+</sup> and [B<sub>3</sub>O<sub>6</sub>]<sup>3–</sup> units with monovalant (K<sup>+</sup>), divalent (alkaline earth metal), trivalent (rare-earth metal, Bi<sup>3+</sup>) ions, and the [B<sub>5</sub>O<sub>10</sub>]<sup>5–</sup> clusters through two different practical routes, 12 new mixed-metal noncentrosymmetric borates K<sub>7</sub>M<sup>II</sup>RE<sub>2</sub>(B<sub>5</sub>O<sub>10</sub>)<sub>3</sub> (M<sup>II</sup> = Ca, Sr, Ba, K/RE<sub>0.5</sub>; RE = Y, Lu, Gd) as well as K<sub>7</sub>M<sup>II</sup>Bi<sub>2</sub>(B<sub>5</sub>O<sub>10</sub>)<sub>3</sub> (M<sup>II</sup> = Pb, Sr) were successfully designed and synthesized as high-quality single crystals. The selected K<sub>7</sub>CaY<sub>2</sub>(B<sub>5</sub>O<sub>10</sub>)<sub>3</sub>, K<sub>7</sub>SrY<sub>2</sub>(B<sub>5</sub>O<sub>10</sub>)<sub>3</sub>, and K<sub>7</sub>BaY<sub>2</sub>(B<sub>5</sub>O<sub>10</sub>)<sub>3</sub> compounds were subjected to experimental and theoretical characterizations. They all exhibit suitable second-harmonic generation (SHG) responses, as large as that of commercial KH<sub>2</sub>PO<sub>4</sub> (KDP), and also exhibit short UV cutoff edges. These results confirm the feasibility of this chemical cosubstitution strategy to design NLO materials and that the three selected crystals may have potential application as UV NLO materials

    Versatile Coordination Mode of LiNaB<sub>8</sub>O<sub>13</sub> and α- and β‑LiKB<sub>8</sub>O<sub>13</sub> via the Flexible Assembly of Four-Connected B<sub>5</sub>O<sub>10</sub> and B<sub>3</sub>O<sub>7</sub> Groups

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    Three new alkali-metal mixed borates, LiNaB<sub>8</sub>O<sub>13</sub>, α-LiKB<sub>8</sub>O<sub>13</sub>, and β-LiKB<sub>8</sub>O<sub>13</sub>, containing a <sup>3</sup><sub>∞</sub>[B<sub>8</sub>O<sub>13</sub>] three-dimensional network have been successfully synthesized. Their fundamental building block is [B<sub>8</sub>O<sub>16</sub>]<sup>8–</sup> formed by the vertex-sharing [B<sub>5</sub>O<sub>10</sub>]<sup>5–</sup> and [B<sub>3</sub>O<sub>7</sub>]<sup>5–</sup> groups, which are topologically identical when they are considered as four-connected nodes. The viewpoints give us a feasible way to investigate the versatile structure assembly of borates with a complex network
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