Abstract A meticulously designed, polar, non‐centrosymmetric lead borate chloride, Pb 2 BO 3 Cl, was synthesized using KBe F (KBBF) as a model. Single‐crystal X‐ray diffraction revealed that the structure of Cl consists cationic [Pb (BO )] + honeycomb layers and − anions. Powder second harmonic generation (SHG) measurements on graded polycrystalline indicated title compound is phase‐matchable (type I) exhibits remarkably strong SHG response, which approximately nine times stronger than...

A nonlinear optical (NLO) carbonatoperoxovanadate, Rb3 VO(O2 )2 CO3 , was synthesized through a simple solution-evaporation method in phase-pure form. Single-crystal X-ray diffraction revealed that the structure of consists important noncentrosymmetric (NCS) chromophores, is, π-delocalized (CO3 )2- groups, second-order Jahn-Teller (SOJT) distortive V5+ cation, and π-localized distorted O22- as well charge-balancing polarizable Rb+ ions. The powder second-harmonic generation (SHG)...

Abstract A meticulously designed, polar, non‐centrosymmetric lead borate chloride, Pb 2 BO 3 Cl, was synthesized using KBe F (KBBF) as a model. Single‐crystal X‐ray diffraction revealed that the structure of Cl consists cationic [Pb (BO )] + honeycomb layers and − anions. Powder second harmonic generation (SHG) measurements on graded polycrystalline indicated title compound is phase‐matchable (type I) exhibits remarkably strong SHG response, which approximately nine times stronger than...

A novel nonlinear optical (NLO) carbonatoperoxovanadate, Cs3VO(O2)2CO3, with an exceptionally high thermostability was successfully synthesized by introducing highly polarizable Cs+ cations and inorganic polydentate carbonate anions into asymmetric peroxovanadates. The structure of Cs3VO(O2)2CO3 is composed distorted [VO(O2)2CO3]3- units charge balancing cations. title compound exhibits the largest NLO intensity ever found in current materials, i.e., 23.0 times that KH2PO4 (KDP). remarkably...

A polar bismuth selenite fluoride, Bi3(SeO3)3(Se2O5)F, consisting of extremely distortive lone pair cations as well a very electronegative fluoride anion has been synthesized in high yield via unique hydrothermal condition using the starting oxides and small amount highly concentrated aqueous HF solution. Bi3(SeO3)3(Se2O5)F with monoclinic space group, P21, exhibits three-dimensional structure composed BiO7, BiO6F, SeO3, Se2O5 polyhedra. The infrared (IR) spectral data do not just confirm...

The remarkably large SHG efficiency of KCdCO₃F originates from enhancement <italic>via</italic> interatomic interactions between the s and p states Cd²⁺ π-conjugated groups [CO₃]²⁻ unit.

Two new non-centrosymmetric (NCS) n = 3 layered perovskites, RbBi2Ti2NbO10 and CsBi2Ti2TaO10, have been synthesized through high temperature solid state reactions. X-ray diffraction analyses suggest that crystallizes in the orthorhombic polar space group, Ima2 (No. 46), whereas CsBi2Ti2TaO10 tetragonal nonpolar P4̅ 81). Interestingly, is first Dion–Jacobson (DJ)-type perovskite with a NCS group. Powder second-harmonic generation (SHG) measurements 1064 nm radiation reveal both of reported...

Four quaternary Zintl phase thermoelectric (TE) materials belonging to the Ba1-xEuxZn2Sb2 (x = 0.02(1), 0.04(1), 0.08(1), 0.15(1)) system were successfully synthesized using molten Pb-flux or conventional high-temperature reaction methods. Their crystal structures characterized by both powder and single-crystal X-ray diffraction analyses, all four isotypic title compounds adopted orthorhombic BaCu2S2-type (Pnma, Z 4, Pearson code oP20) structure. The radius ratio criterion, based on cationic...

Abstract A nonlinear optical (NLO) carbonatoperoxovanadate, Rb 3 VO(O 2 ) CO , was synthesized through a simple solution‐evaporation method in phase‐pure form. Single‐crystal X‐ray diffraction revealed that the structure of consists important noncentrosymmetric (NCS) chromophores, is, π‐delocalized (CO 2− groups, second‐order Jahn–Teller (SOJT) distortive V 5+ cation, and π‐localized distorted O as well charge‐balancing polarizable + ions. The powder second‐harmonic generation (SHG)...

Two novel bismuth oxyfluoride nitrates, Bi2OF3(NO3) and Bi6O6F5(NO3), have been synthesized via hydrothermal reactions. Whereas crystallizes in the centrosymmetric (CS) hexagonal space group, P63/m, Bi6O6F5(NO3) polar noncentrosymmetric (NCS) trigonal R3. The backbones of title compounds reveal double layered structures composed asymmetric BiF3(O/F)3 or BiO3F2 polyhedra NO3 planar groups. diffuse reflectance spectra indicate that contain wide band gaps 3.5 4.0 eV, respectively. Powder...

Reported are the syntheses, crystal structures, and magnetic susceptibilities of two series closely related rare-earth metal–lithium germanides RE2Li2Ge3 RE3Li4Ge4 (RE = La–Nd, Sm). All title compounds have been synthesized by reactions corresponding elements at high temperatures, their structures established single-crystal X-ray diffraction. phases crystallize in orthorhombic space group Cmcm (No. 63) with Ce2Li2Ge3 structure type, while Immm 71) Zr3Cu4Si4 respectively. Both can be...

This article focuses on the synthesis and crystal chemistry of six members a series rare-earth metal based germanides with general formula RELiGe2 (RE = La–Nd, Sm, Eu). The structures these compounds have been established by single-crystal X-ray diffraction (CaLiSi2 structure type, space group Pnma, Z 4, Pearson symbol oP16). chemical bonding within this atomic arrangement can be rationalized in terms anionic germanium zigzag chains, conjoined via chains edge-shared LiGe4 tetrahedra...

Eight new rare-earth metal–lithium–germanides belonging to the [REGe2]n[RELi2Ge]m homologous series have been synthesized and structurally characterized by single-crystal X-ray diffraction. The structures of title compounds can be rationalized as linear intergrowths imaginary RELi2Ge (MgAl2Cu structure type) REGe2 (AlB2 slabs. with general formula RE7Li8Ge10 (RE = La–Nd, Sm), i.e., [REGe2]3[RELi2Ge]4, crystallize in orthorhombic space group Cmmm (No. 65) a type. Similarly, RE11Li12Ge16...

The thermoelectric energy-conversion efficiency is significantly enhanced by introducing magnetism. Doping $\mathrm{Cr}$ atoms in a ${\mathrm{Cu}}_{2}{\mathrm{Sn}\mathrm{S}}_{3}(\mathrm{CTS})$ matrix modifies the electron density of state (e-DOS) and causes special electron-transport mechanism localized impurity spin moments. moments cause spin-spin exchange interaction with itinerant electrons CTS matrix. This clearly verified M-T measurement, which deviated from Curie's law. figure merit...

Five novel Zintl phase solid solutions in the Ba1–xSrxZn2–yCdySb2 (0 ≤ x 0.13(1); 0 y 0.32(2)) system were successfully synthesized by molten Pb metal-flux method, and powder X-ray diffraction single-crystal analyses proved that all five title compounds adopted BaCu2S2-type having orthorhombic Pnma space group (Z = 4, Pearson code oP20) with crystallographically independent atomic sites. The previously studied antimonides demonstrated a limited tolerance for doping contrast to CaAl2Si2-type...

The ternary polar intermetallic compounds EuGaTt (Tt = Si, Ge, Sn) have been synthesized and characterized experimentally, as well theoretically. EuGaSi crystallizes in the hexagonal AlB2-type structure (space group P6/mmm, Z 1, Pearson symbol hP3) with randomly distributed Ga Si atoms on graphite-type planes: a 4.1687(6) Å, c 4.5543(9) Å. On other hand, EuGaGe EuGaSn adopt YPtAs-type P63/mmc, 4, hP12): 4.2646(6) Å 18.041(5) for EuGaGe; 4.5243(5) 18.067(3) EuGaSn. three crystal structures...

Reported are the synthesis and structural characterization of two members a new homologous series polar intermetallic compounds, which exist only with mixed alkaline-earth rare-earth metal cations. Crystals (Eu1−xCax)4In3Ge4 (0.35(1) ≤ x 0.70(1)) (Eu1−xCax)3In2Ge3 (0.78(1) 0.90(1)) have been grown using molten In flux structurally characterized by single-crystal X-ray diffraction. adopts monoclinic Mg5Si6-type structure (space group C2/m, Z = 2, Pearson symbol mS22) lattice parameters...

The improvement of power conversion efficiency, especially current density (Jsc), for nanocrystal quantum dot based heterojunction solar cells was realized by employing a trenched ZnO film fabricated using nanoimprint techniques. For an optimization patterns, various patterned films were investigated electrical and optical analysis methods varying the line width, interpattern distance, pattern height, residual layer. Analyzing features allowed us to simultaneously optimize both pronounced...

Abstract The novel complex pnictides Ba 4 Li 2 Cd 3 Pn 6 ( = P, As and Sb) have been synthesized by direct combination of the respective elements at high temperature, structurally characterized single‐crystal X‐ray diffraction. three isostructural compounds crystallize with their own structure type in centrosymmetric orthorhombic space group Cmcm (Pearson code oC 60). crystal is based on one‐dimensional infinite chains supertetrahedral clusters, [Cd 10 ], running parallel a ‐axis. These are...

The solid-solution Zintl compounds with the mixed cations of Ca2+and Yb2+ in Ca5–xYbxAl2Sb6 (1.0 ≤ x 5.0) system have been synthesized by high-temperature solid-state reactions. Two slightly different crystal structures Ba5Al2Bi6-type and Ca5Ga2Sb6-type phases characterized for seven 2.5 5.0 three 1.0 2.0, respectively, both powder single-crystal X-ray diffraction analyses. two title adopt orthorhombic space group Pbam (Z = 2, oP26) independent asymmetric atomic sites share certain...