Phase stabilities of pyrite-related MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study

Bachhuber, Frederik; Krach, Alexander; Furtner, Andrea; Söhnel, Tilo; Peter, Philipp; Rothballer, Jan; Weihrich, Richard

doi:10.1016/j.jssc.2015.01.028

Cited by 18 publications

(13 citation statements)

References 31 publications

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“…Thereby we follow the concept of energy diagrams as developed for AMX compounds. [15] In the presented study all models show negative differences that can be announced to be stable phases. Detailed results are shown in Figure 4, where on the x axis the different Wyckoff positions in the LiP 7 structure type are fully occupied by arsenic instead of phosphorus.…”

Section: Dft Calculationsmentioning

confidence: 53%

“…For x = 1.0 to 2.4, a miscibility gap can be detected, resulting in KP 15 type compounds (structure data can be found in the literature [8,12] ) among others instead of NaP 7 ones. In addition to the reflections of the KP 15 type compounds, we found As, Cu 3 P, Na 3 P 11 , and P as side phases.…”

Section: Phase Analysis and Single Crystal Structure Determinationmentioning

confidence: 99%

“…The partially substituted NaP 7-x As x phases, except for the KP 15 -type ones in the miscibility gap, crystallize in the LiP 7 structure type. We selected two LiP 7 -type compounds, one with a low and one with a high arsenic content (Table 1), in order to verify the structural properties.…”

Section: Figurementioning

confidence: 99%

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NaP_7–xAs_x, Tuning of Electronic Properties in a Polypnictide and Heading towards Helical One‐dimensional Semiconductors

Baumgartner

Wylezich

Baumer

et al. 2017

Zeitschrift anorg allge chemie

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Abstract. Structural, electronic, and vibrational spectroscopic investigations were performed for the solid solution NaP 7-x As x up to x = 3.5 featuring a helical polypnictide substructure. Depending on the As content the LiP 7 (for x = 0 to 0.8 and 2.5 to 3.5) or KP 15 (x = 1.0 to 2.4) structure type is realized up to an maximum As content of x = 3.5. The crystal structures of two selected phases were determined and the distribution of As in the polyanionic substructure was determined.

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Section: Dft Calculationsmentioning

confidence: 53%

Section: Phase Analysis and Single Crystal Structure Determinationmentioning

confidence: 99%

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NaP_7–xAs_x, Tuning of Electronic Properties in a Polypnictide and Heading towards Helical One‐dimensional Semiconductors

Baumgartner

Wylezich

Baumer

et al. 2017

Zeitschrift anorg allge chemie

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“…Further experiments were all conducted at the optimized slow-heating ramp for Sn 2 Ni 3 S 2 , described before,a nd refluxed at 197 8Cf or 10. [41] or Pd 5 InSe. [42] Conclusion Nanocrystalline Sn 2 Ni 3 S 2 could be directly prepared for the first time under ethylene glycol reflux at at emperature as lowa s 150-197 8C.…”

Section: Hydrazine As Reducing Agent (Ni-coated Sns)mentioning

confidence: 99%

Reaction of Ni²⁺ and SnS as a Way to Form Ni@SnS and Sn₂Ni₃S₂ Nanocrystals: Control of Product Formation and Shape

Rommel

Weihrich

2015

Chemistry A European J

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Reductive diffusion of Ni(2+) into SnS particles was shown to selectively form Sn2Ni3S2, hybrid, or even core-shell Ni@SnS, Ni1.523Sn, and Ni3S2, by tuning the reaction conditions at low temperatures. The mechanism of Ni(2+) reduction and diffusion into SnS was observed in ethylene glycol, which served both as solvent and reducing agent. Tuning of reaction temperature and duration, morphology of the template SnS, and the application of ethylenediamine as supporting chelating agent, influence the formation of the final products. Their formation was controlled by carefully adjusting redox and equilibrium reactions. The products were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), and energy dispersive X-ray spectroscopy analysis (EDX).

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“…As from solid‐state reactions pyrite‐type PtSnS is formed from SnS+Pt, hypothetical “NiAX” was computed from total‐energy DFT calculations. For A=Sn, Pb and X=S, Se the NiAX phases are predicted to be less stable than the Ni 1.5 AX compounds . However, the question appeared on directed syntheses of possible metastable or competing products on the path AX+Ni.…”

Section: Introductionmentioning

confidence: 99%

Conversion Reactions of Solids: From a Surprising Three‐Step Mechanism towards Directed Product Formation

Rommel

Krach

Peter

et al. 2016

Chemistry A European J

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Directed conversion reactions from binary to multinary compounds are discovered from the reaction of Bi2 S3 and Bi2 Se3 with NiCl2 ⋅6 H2 O in polyol media under basic conditions. Control of the synthesis conditions allows the preparation of NiBiSe and superconducting Ni3 Bi2 S2 and Ni3 Bi2 Se2 . The formation of Ni3 Bi2 S2 from Bi2 S3 is found from an unexpected three-step reaction path with Bi and NiBi as intermediates. In the more complex Ni/Bi/Se system, the mechanism found can be used to selectively direct the reaction between the competing ternaries and to suppress side-product formation. Contrary to solid-state reactions (500-900 °C) control of product formation is reached at reaction temperatures and times between 166-300 °C and 0.5-10 h, respectively. The formation of different phases is discussed from results of DFT calculations.

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Phase stabilities of pyrite-related MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study

Cited by 18 publications

References 31 publications

NaP_7–xAs_x, Tuning of Electronic Properties in a Polypnictide and Heading towards Helical One‐dimensional Semiconductors

NaP_7–xAs_x, Tuning of Electronic Properties in a Polypnictide and Heading towards Helical One‐dimensional Semiconductors

Reaction of Ni²⁺ and SnS as a Way to Form Ni@SnS and Sn₂Ni₃S₂ Nanocrystals: Control of Product Formation and Shape

Conversion Reactions of Solids: From a Surprising Three‐Step Mechanism towards Directed Product Formation

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Phase stabilities of pyrite-related MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study

Cited by 18 publications

References 31 publications

NaP7–xAsx, Tuning of Electronic Properties in a Polypnictide and Heading towards Helical One‐dimensional Semiconductors

NaP7–xAsx, Tuning of Electronic Properties in a Polypnictide and Heading towards Helical One‐dimensional Semiconductors

Reaction of Ni2+ and SnS as a Way to Form Ni@SnS and Sn2Ni3S2 Nanocrystals: Control of Product Formation and Shape

Conversion Reactions of Solids: From a Surprising Three‐Step Mechanism towards Directed Product Formation

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NaP_7–xAs_x, Tuning of Electronic Properties in a Polypnictide and Heading towards Helical One‐dimensional Semiconductors

NaP_7–xAs_x, Tuning of Electronic Properties in a Polypnictide and Heading towards Helical One‐dimensional Semiconductors

Reaction of Ni²⁺ and SnS as a Way to Form Ni@SnS and Sn₂Ni₃S₂ Nanocrystals: Control of Product Formation and Shape