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Nasirov, V. I.; Adgezalova, Kh. A.

doi:10.1023/a:1012528605376

Cited by 12 publications

(9 citation statements)

References 2 publications

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“…The two orthorhombic phases are composed of layered 2D SnS sheets, with the lone pairs projecting into the interlayer space and facilitating a weak interaction along the crystallographic b axes. The low-temperature Pnma phase can be thought of as a small distortion of the more symmetric high-temperature Cmcm phase, and a phase transition between them occurs above 875 K. 45 The local coordination in the π-cubic phase is similar to that in the orthorhombic phases, but the Sn–S bonding in this structure instead forms a 3D network. In the higher-symmetry rocksalt and zincblende structures, the Sn lone pair must be accommodated within the close-packed structure, and the stability of this arrangement depends sensitively on the local chemical environment of the cation.…”

Section: Resultsmentioning

confidence: 99%

Chemical and Lattice Stability of the Tin Sulfides

et al. 2017

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The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS together with SnS2 and Sn2S3. Lattice-dynamics techniques are used to evaluate the dynamical stability and temperature-dependent thermodynamic free energy, and we also consider the effect of dispersion forces on the energetics. The recently identified π-cubic phase of SnS is found to be metastable with respect to the well-known orthorhombic Pnma/Cmcm equilibrium. The Cmcm phase is a low-lying saddle point between Pnma local minima on the potential-energy surface and is observed as an average structure at high temperatures. Bulk rocksalt and zincblende phases are found to be dynamically unstable, and we show that whereas rocksalt SnS can potentially be stabilized under a reduction of the lattice constant the hypothetical zincblende phase proposed in several previous studies is extremely unlikely to form. We also investigate the stability of Sn2S3 with respect to SnS and SnS2 and find that both dispersion forces and vibrational contributions to the free energy are required to explain its experimentally observed resistance to decomposition.

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Section: Resultsmentioning

confidence: 99%

Chemical and Lattice Stability of the Tin Sulfides

et al. 2017

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“…Finally, the fragments CH 3 OC 6 H 4 PS 2 connected with a deprotonated alcohol molecule and coordinated to the metal ion (as shown in Scheme 1) were obtained. Compounds 1 and 2 were synthesized and characterized by 31 P, 13 C, and 1 H NMR, IR spectroscopy, and elemental analyses. Selected IR data for compounds 1-4 are listed in Table 1.…”

Section: Spectra Studymentioning

confidence: 99%

“…[11,12] The complexes with R 2 PS 2 ligands are of practical interest as catalysts, vulcanization, promoters, additives to greases, and precursors of metal sulfides. [13][14][15][16] In addition, dithiophosphonate complexes are known to possess biologically relevant properties. [17][18][19][20] In the last decades, some of square planar and octahedral Ni(II) complexes [21][22][23] and tetrahedral Cd(II) complexes [24][25][26] have been reported.…”

Section: Introductionmentioning

confidence: 99%

“…Dithiophosphonates 1 and 2 can be easily synthesized starting from the Lawesson's dimer [S 2 P(p-C 6 H 4 OMe)] 2 (scheme 1) since under suitable conditions, it can give a ring-opening reaction by nucleophilic attack. The two dithiophosphonates 1 and 2 were characterized by 31 P, 13 C, and 1 H NMR, IR spectroscopy, and elemental analysis. Furthermore, reactions of 1 and 2 with NiCl 2 ·6H 2 O and Cd(NO 3 ) 2 ·4H 2 O in methanol led to novel complexes 3 and 4.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis, characterization, and molecular structures of Ni(II) and Cd(II) complexes derived from dithiophosphonate

Banaei

Saadat

Goli

et al. 2016

Heteroatom Chemistry

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Two novel dithiophosphonate ligands, HS2P(p‐C6H4OMe)(OCH2CH2CH(CH3)2) (1) and HS2P(p‐C6H4OMe)(OCH(CH3)2) (2), were synthesized and characterized by multinuclear (1H, 31P, and 13C) NMR, infrared spectroscopy as well as elemental analysis. The reactions of 1 and 2 with NiCl2·6H2O and Cd(NO3)2·4H2O in methanol led to novel complexes 3 and 4. The single crystal X‐ray structures of 3 and 4 showed tetracoordinated structure with square planar geometry for the nickel complex, while it showed pentacoordinated structure with distorted square‐pyramid environment for the cadmium complex.

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“…The most abundant and thermodynamically most stable under normal conditions is orthorhombic polymorph α-SnS (space group Pnma) [3], which is encountered in nature as mineral herzenbergite and is converted on heating into tetragonal β-SnS (Cmcm) [4]. Other polymorphs can be detected under strongly nonequilibrium conditions.…”

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confidence: 99%

Quantum-chemical study of structural and electronic properties of a new tin monosulfide polymorph π-SnS

et al. 2017

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By means of the density functional theory (DFT) method, the electronic structure of the new tin monosulfide polymorph π-SnS has been calculated, its unit cell parameters have been optimized, and the relative enthalpy of formation and bulk modulus have been evaluated and compared with known and well-characterized crystalline and two-dimensional SnS modifications. It has been demonstrated that the π-SnS polymorph ranks next in stability to thermodynamically stable α-SnS. The new modification is predicted to be a semiconductor with a wider band gap than for α-SnS. It has been shown that identification of π-SnS in nanocrystalline SnS samples by X-ray crystallography could be considerably complicated by overlapping with broadened reflections of α-SnS.

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Cited by 12 publications

References 2 publications

Chemical and Lattice Stability of the Tin Sulfides

Chemical and Lattice Stability of the Tin Sulfides

Synthesis, characterization, and molecular structures of Ni(II) and Cd(II) complexes derived from dithiophosphonate

Quantum-chemical study of structural and electronic properties of a new tin monosulfide polymorph π-SnS

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