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
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
Four new layered pentaborates Rb<sub>4</sub>Ba<sub>2.5</sub>ÂB<sub>20</sub>O<sub>34</sub>ÂBr,
Rb<sub>2</sub>Ba<sub>4</sub>ÂB<sub>20</sub>O<sub>34</sub>ÂBr<sub>2</sub>, Rb<sub>4</sub>Ba<sub>2.5</sub>ÂB<sub>20</sub>O<sub>34</sub>ÂCl, and KBaÂB<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>ÂO<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>ÂO<sub>17</sub>]<sup>4–</sup> double layers for the former three compounds and <sup>2</sup><sub>∞</sub>[B<sub>5</sub>ÂO<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>ÂO<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
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>6Ì…2<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
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
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
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