Synthesis, Crystal Structure, and Nonlinear Optical Properties of Li₆CuB₄O₁₀:  a Congruently Melting Compound with Isolated [CuB₄O₁₀]^6- Units

Abstract

Single crystals of Li(6)CuB(4)O(10) have been synthesized, and its crystal structure has been determined. Li(6)CuB(4)O(10) crystallizes in the non-centrosymmetric triclinic space group P1 (No. 1). The structure consists of isolated [CuB(4)O(10)](6)(-) polyanions that are bridged by six LiO(4) tetrahedra. Li(6)CuB(4)O(10) is a congruently melting compound. It produces SHG intensity similar to that produced by KH(2)PO(4) and is phase-matchable.

A DFT Study on The Two‐Dimensional Second‐Order Nonlinear Optical (NLO) Response of Terpyridine‐Substituted Hexamolybdates: Physical Insight on 2D Inorganic–Organic Hybrid Functional Materials

“…[ [40][41][42] The quantitative agreement between the experimental and calculated metrical parameters of system 1 persuaded us that the present study is consequential for this research work. Scheme 1 shows the hypothetical calculation model with a sketch map of the 2D wedge Λ-shaped Acceptor--π-conjugated bridge--Donor--π-conjugated bridge--Acceptor (A-π-D-π-A) pattern of the studied systems.…”

Explorations of New Types of Second‐Order Nonlinear Optical Materials in Cd(Zn)‐VV‐TeIV‐O Systems

“…[11] Neighboring V(1)O 4 tetrahedra are further interconnected via cornersharing into a 1D right-handed helical chain, whereas the V(2)O 4 tetrahedra remain "isolated". All three tellurium(IV) atoms in the asymmetric unit are coordinated by three oxygen atoms in a distorted y-TeO 3 tetrahedral geometry with the fourth site occupied by the lone-pair electrons which is different to that found for Zn 3 (8) ) that could be considered as a secondary coordination bond. Bond valence calculations indicate that the V atoms have an oxidation state of + 5 and the Te atom has an oxidation state of + 4, the calculated total bond valences for V(1), V(2), Te(1), Te(2), and Te(3) are 5.10, 5.05, 4.14, 3.81, and 3.84, respectively.…”

“…[1,3] Studies have shown that the asymmetric coordination polyhedron adopted by Se IV or Te IV atoms with a lone pair can also induce noncentrosymmetric structures (NCS) which might be SHG effective. [4][5][6][7] Transition-metal ions with a d 0 electronic configuration, such as Ti 4 + , V 5 + , Nb 5 + , W 6 + , Mo 6 + , which are susceptible to second-order Jahn-Teller distortions have been introduced to the metal selenite or tellurite systems to improve their SHG properties.…”

“…[7c] Most such studies apply NH 4 + , alkali-or alkaline-earthmetal ions as cations, therefore such materials are usually insulators which may be used in the ultraviolet or the vacuum ultraviolet region. [1][2][3][4][5][6][7][8] On the other hand, semiconducting second-order NLO materials such as CdSe and AgGaSe 2 are also urgently required because they can be used in the midwave (2-5 mm) and farwave (> 5 mm) infrared region. [9] These materials have been used in applications in optical parametric oscillation (OPO) and in blue-and green-light laser devices.…”

Structural Designs and Property Characterizations for Second-Harmonic Generation Materials

“…Accordingly, NLO behavior is achieved by off-centering of ions in polyhedra or NCS chromophores cooperatively effect in solid-state materials. Here, the chromophore can result from the coordination structure distortion of a d 0 cation with a secondorder Jahn-Tellere effect [17][18][19], polar displacement of d 10 cation centers [20], distortion from a stereochemically active lone pair (SCALP) of cations [21,22], or borate p-orbital systems [23][24][25]. Sometimes, two NCS chromophores occur naturally in the same material [17,[26][27][28].…”