Syntheses, structures, optical properties, and electronic structures of Ba6Cu2GSn4S16 (G = Fe, Ni) and Sr6D2FeSn4S16 (D = Cu, Ag)

Ba6(CuxZy)Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

“…Previous SCXRD structures of these materials show that the structures and compositions are quite complex, with partial occupancy of several positions. For Ba 6 Ag 43,45 Here, during refinement of the single-crystal X-ray structure of Ba 6 (Cu 2.9 Sn 0.4 )Sn 4 S 16 , one interstitial atomic position was found, as shown in Figure 2a. The connectivity between the interstitial atom and the center Cu1 is shown in Figure 2d.…”

“…Within Sr 6 Ag 4 Ge 4 S 16 , there is only one interstitial Ag atomic position (occupancy of 0.333) neighbor to the central Ag atoms (occupancy of 0.667). A more complex situation was discovered in Sr 6 (Ag 4– y Sn y /4 )­(SnS 4 ) 4 , where two interstitial Ag atomic positions are close to the central Ag/Sn mixed atomic position. , …”

“…The Ba 6 (Cu x Z y )­Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) compounds belong to the II 6 I 4 V 4 Ch 16 (II = Sr, Ba; I = Li, Cu, Ag; IV = Ge, Sn; Ch = S, Se) family. − A total of 30 compounds have been discovered in the II 6 I 4 V 4 Ch 16 family so far. − The number of compounds of the II 6 I 4 V 4 Ch 16 family was greatly expanded by introducing mixed occupancy at the Li/Cu/Ag atomic positions, where monovalent metals are replaced by divalent metals. The flexible combination of elements coupled with mixed occupancy at the Wyckoff position 12a accounts for a large number of compounds in the II 6 I 4 V 4 Ch 16 family.…”

“…), trivalent M 3+ (Al, In, Ga, etc. ), tetravalent M 4+ (Si, Ge, Sn), and pentavalent M 5+ (Sb); Ch = S, Se], which have demonstrated an excellent balance of NLO properties originating from their chemical flexibility. − Recently, another system, II 6 I 4 V 4 Ch 16 (II = Sr, Ba; I = Li, Cu, Ag; IV = Ge, Sn; Ch = S, Se), has been heavily studied because of their emerging NLO properties and the demonstration of their excellent chemical flexibility. − In this work, we discovered another seven compounds belonging to the II 6 I 4 V 4 Ch 16 (II = Sr, Ba; I = Li, Cu, Ag; IV = Ge, Sn; Ch = S, Se) family. The chemical flexibility of the II 6 I 4 V 4 Ch 16 (II = Sr, Ba; I = Li, Cu, Ag; IV = Ge, Sn; Ch = S, Se) family is further expanded on with the discovery of trivalent dopants for the first time.…”

High Pressure Synthesis of the Spin Chain Sulfide Ba9V3S11(S2)2

“…Despite the numerous studies carried out for decades, chalcogenides continue to attract considerable attention due to their wide range of physico-chemical properties, [1,2] such as magnetic, [3,4] electronic, [5] NLO [6,7] , photocatalytic or photovoltaic properties for instance. Especially, they may exhibit low-dimensional structuration and strongly correlated electronic systems leading to complex and exotic quantum ground states, superconductivity, charge and spin density waves, orbital ordering [8] etc.… In the system BaÀ VÀ S, the Ba x V 6 S 8 (x = 0.41-0.48) phases consist of face-sharing distorted VS 6 octahedra forming a 3D framework and present a superconducting transition around 2.5 K. [9] In this chemical system, high pressure synthesis provides a way to favor other structural types which are metastable with non-conventional properties.…”