Synthesis, Crystal Structures, Optical Properties and Theoretical Calculations of Two Metal Chalcogenides Ba2AlSbS5 and Ba2GaBiSe5

Abstract

Abstract:Two quaternary metal chalcogenides, Ba 2 AlSbS 5 and Ba 2 GaBiSe 5 , were successfully synthesized by solid-state reaction in sealed silica tubes. Both of them crystallize in the same orthorhombic space group Pnma, but they appear with obviously different construction features.

LaAeAl3S7(Ae = Ca, Sr): Cairo pentagonal layered thioaluminates achieving a good balance between a strong second harmonic generation response and a wide bandgap

“…Several Raman peaks located at 300–500 cm −1 are attributed to the Al–S bond interaction, such as (334, 374, 423, 500 cm −1 ) for LaCaAl 3 S 7 and (334, 422, 498 cm −1 ) for LaSrAl 3 S 7 , which are similar to those of other known thioaluminates, such as K(AlS 2 )(GeS 2 ) 62 (375 cm −1 ) and Ba 2 AlSbS 5 . 63 Other peaks located at 200–300 cm −1 belong to the La–S bond vibration, which are similar to those of the previously reported La 2 S 3 .…”

Ba2MAsQ5 (Q = S and Se) Family of Polar Structures with Large Second Harmonic Generation and Phase Matchability

“…This [Sb 2 Q 4 ] 2– dimer is a rare motif not observed in other ternary or quaternary Ba–Sb–Q-containing compounds. All such compounds contain an SbQ 3 unit, as observed in Ba 3 Sb 2 S 7 , , or an [AlSbSe 5 ] 4– unit, as observed in Ba 2 AlSbSe 5 . M and M′ in Ba 2 As 2– x Bi x Q 5 have mixed As and Bi sites for both sulfides and the selenides.…”

“…Both compounds showed weak SHG responses. , Ba 2 InBiTe 5 was theoretically predicted to have a high χ (2) value of 98 pm/V but has yet to be experimentally synthesized . All other structures of Ba 2 MM′Q 5 crystallize with the centrosymmetric Ba 2 FeSbS 5 structure containing a cis- 1 / ∞ [MM′Q 5 ] 4– unit. − Table S1 lists all the previously reported Ba 2 MM′Q 5 compounds. Herein, there are no reported structures where M and M′ are different group 15 elements.…”