K₆ACaSc₂(B₅O₁₀)₃ (A = Li, Na, Li_0.7Na_0.3): Nonlinear-Optical Materials with Short UV Cutoff Edges

Abstract

Three new acentric Sc-based borates, K 6 ACaSc 2 (B 5 O 10 ) 3 (A = Li, Na, Li 0.7 Na 0.3 ; space group R32), have been obtained and characterized. They are isostructural, and all exhibit three-dimensional [Sc 2 (B 5 O 10 ) 3 ] 9− anionic architecture composed of B 5 O 10 clusters and ScO 6 octahedra with the alkali-and alkaline-earth-metal cations occupying the cavities and keeping the charge balance. These compounds possess moderate second-harmonic-generation (SHG) responses (∼0.2×β-BaB 2 O 4 at 532 nm and ∼0.4×KH 2 PO 4 at 1064 nm) with phase-matching abilities and importantly display short cutoff edges below 200 nm. Furthermore, the relationship between the crystal structure and the SHG property has also been discussed based on the theoretical calculations.

Synthesis, crystal structure and luminescence properties of a new samarium borate phosphate, CsNa2Sm2(BO3)(PO4)2

“…Inorganic borates are used as luminescent host matrices for their low cost, simple preparation, suitable band gap and good chemical stability. The B atoms can coordinate to three and four O atoms, forming a BO 3 triangle and a BO 4 tetrahedron, respectively, and these units can further polymerize to form complex B x O y architectures in this way to provide various network structures (Feng et al, 2019). Furthermore, B x O y groups can connect with PO 4 tetrahedra to form a variety of polymeric borate-phosphate compounds, accompanied by interesting magnetic and optical properties.…”

Nonlinear-Optical Crystal Rb3YB6O12 with Condensed B5O10 Blocks That Exhibits an Intriguing Structural Arrangement and a Short Ultraviolet Absorption Edge

“…For example, the compounds Rb 7 SrY 2 (B 5 O 10 ) 3 and Rb 7 SrGd 2 (B 5 O 10 ) 3 with interesting NLO and magnetic properties were synthesized. In 2019, the scandium-based borates K 6 ACaSc 2 (B 5 O 10 ) 3 (A = Li, Na, and Li 0.7 Na 0.3 ) with short UV cutoff edges were discovered by the Mao group. Moreover, Atuchin et al prepared self-activated materials Rb 3 REB 6 O 12 (RE = Nd and Eu) , containing B 5 O 10 units by solid-state reactions.…”

Large Magnetocaloric Effect in Li3K9Gd3(BO3)7 Crystal Featuring Sandwich-Like Three-Dimensional Framework

“…The maximum VB is mainly occupied by O 2p orbitals not hybridized with B atoms, indicating strong nonbonding electrons on BO 3 groups. The conduction band (CB) is mainly contributed from Gd 4f and B 2p orbitals, which is similar to other rare-earth borates. , We also calculated the linear optical properties of Li 3 K 9 Gd 3 (BO 3 ) 7 . A scissor operator of 2.06 eV was adopted to shift the CB to the corrected position.…”