Accurate evaluation of atomic modulation is essential for the elucidation of structural problems such as stability and structure-related properties of modulated materials. In this study, atomic modulation in two-dimensional (2D) misfit-layered (SnS)_1.17NbS₂ has been determined by accurate modeling of incommensurate composite crystal structure using the Information Criterion (IC). With use of single crystal x-ray diffraction data [Meetsma et al., Acta Crystallogr., Sect. A 45, 285 (1989)], the possible overfitting of the modulation amplitudes of bond lengths in the SnS and the NbS₂ substructures were evaluated to make the most likely modeling of (SnS)_1.17NbS₂. The most effective modulation parameters for (SnS)_1.17NbS₂ have been successfully obtained using the Bayesian information criterion (BIC). All the bond modulations in the NbS₂ sandwiches are depressed less than ±0.01 Å, which is favorable for monolayer behaviors and superconducting properties of the NbS₂ substructure. The bond-valence sum (BVS) analysis of the modulated structure shows that the weak covalent bonds between Sn atoms in the SnS substructure and S atoms in the NbS₂ substructure are indispensable for the divalent state of Sn and the incommensurate stacking sequences of substructures. Sn²⁺ 5s² lone-pair electrons play an essential role in determining the geometry of SnS₇ or SnS₈ polyhedron and the strength of covalent interaction at the heterointerface between the SnS and NbS₂ substructures. About 7% vacancies detected on the S site in the SnS substructure presents the crucial evidence of charge transfer from the Sn atom to the NbS₂ sandwiches in 2D-type misfit-layered (SnS_0.93)_1.17NbS₂.

中文翻译：

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(SnS0.93)1.17NbS2 的结构稳定性和电荷转移，通过使用信息准则对非公度复合晶体结构进行精确建模

原子调制的准确评估对于阐明调制材料的稳定性和结构相关特性等结构问题至关重要。在这项研究中，二维 (2D) 错配分层 (SnS) _1.17 NbS _{2 中的}原子调制已通过使用信息准则 ( IC )对不公度复合晶体结构的精确建模来确定。使用单晶 X 射线衍射数据 [Meetsma 等人，Acta Crystallogr., Sect. A 45 , 285 (1989)]，对 SnS 和 NbS ₂子结构中键长调制幅度的可能过度拟合进行了评估，以最有可能对 (SnS) _1.17 NbS _{2 进行}建模. (SnS) _1.17 NbS ₂的最有效调制参数已使用贝叶斯信息准则 ( BIC )成功获得。NbS ₂夹层中的所有键调制都低于±0.01 Å，这有利于NbS ₂子结构的单层行为和超导特性。调制结构的键价和（BVS）分析表明，SnS 子结构中的 Sn 原子与 NbS ₂子结构中的S 原子之间的弱共价键对于 Sn的二价态和子结构的不相称的堆叠顺序是必不可少的。锡²⁺ 5秒²孤对电子在决定 SnS ₇或 SnS ₈多面体的几何形状以及在 SnS 和 NbS ₂子结构之间的异质界面处的共价相互作用强度方面起着至关重要的作用。在 SnS 子结构的 S 位点上检测到的大约 7% 的空位提供了电荷从 Sn 原子转移到二维型错配层状 (SnS _0.93 ) _1.17 NbS _{2 中}的 NbS ₂夹层的关键证据。