Front Cover: Aliovalent substitution in phosphide‐based materials – Crystal structures of Na10AlTaP6 and Na3GaP2 featuring edge‐sharing EP4 tetrahedra (E=Al/Ta and Ga) (Z. Anorg. Allg. Chem. 18/2021)

Restle, Tassilo M. F.; Zeitz, Sabine; Meyer, Joseph; Klein, Wilhelm; Raudaschl‐Sieber, Gabriele; Karttunen, Antti J.; Fässler, Thomas F.

doi:10.1002/zaac.202100269

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“…All atoms are located on 4e Wyckoff positions and are fully occupied (Table 2). As mentioned for previous compounds of this structure type, the P atoms form a distorted hexagonal packing with partially occupied tetrahedral voids [3] . Since the unit cell harbours 3 P atoms per stoichiometric unit, with Z=4, a total of 12 octahedral and 24 tetrahedral voids result.…”

Section: Resultsmentioning

confidence: 55%

“…While for many ternary alkali‐metal phosphidotetrelates the ionic conductivity was intensively investigated, their electronic structures were merely briefly mentioned [1–5] . Recently interesting electronic properties such as direct band gaps, which make these compounds interesting candidates for electronic applications, have been reported [6] .…”

Section: Introductionmentioning

confidence: 99%

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Electronic Structure Analysis of the A₁₀Tt₂P₆ System (A=Li−Cs; Tt=Si, Ge, Sn) and Synthesis of the Direct Band Gap Semiconductor K₁₀Sn₂P₆

Zeitz,

Antoniuk,

Hlukhyy

et al. 2024

Chemistry A European J

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Investigating the relationship between atomic and electronic structures is a powerful tool to screen the wide variety of Zintl phases for interesting optoelectronic properties. To get an insight in such relations, the A10Tt2P6 system (A=Li‐Cs; Tt=Si‐Sn) was picked as model system to analyse the influence of structural motives, combination of elements and their properties on type and width of the band gaps. Those compounds comprise two interesting structural motives of their anions, which are either monomeric trigonal planar TtP35‐ units which are isostructural to CO32‐ or [Tt2P6]10‐ dimers which correspond to two edge‐sharing TtP4 tetrahedra. The A10Tt2P6 compounds were structurally optimized for both polymorphs and subsequent frequency analysis, band structure as well as density of states calculations were performed. The Gibbs free energies were compared to determine temperature dependent stability, where Na10Si2P6, Na10Ge2P6 and K10Sn2P6 were found to be candidates for a high temperature phase transition between the two polymorphs. Additionally, the unknown, but predicted compound K10Sn2P6 was synthesized and characterized by single crystal and powder x‐ray diffraction. It crystalizes in the monoclinic space group P21/n and incorporates [Sn2P6]10‐ edge sharing double tetrahedra. It was determined to be a direct band gap semiconductor with a band gap of 2.57eV.

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Section: Resultsmentioning

confidence: 55%

Section: Introductionmentioning

confidence: 99%

Electronic Structure Analysis of the A₁₀Tt₂P₆ System (A=Li−Cs; Tt=Si, Ge, Sn) and Synthesis of the Direct Band Gap Semiconductor K₁₀Sn₂P₆

Zeitz,

Antoniuk,

Hlukhyy

et al. 2024

Chemistry A European J

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Front Cover: Aliovalent substitution in phosphide‐based materials – Crystal structures of Na₁₀AlTaP₆ and Na₃GaP₂ featuring edge‐sharing EP₄ tetrahedra (E=Al/Ta and Ga) (Z. Anorg. Allg. Chem. 18/2021)

Cited by 1 publication

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Electronic Structure Analysis of the A₁₀Tt₂P₆ System (A=Li−Cs; Tt=Si, Ge, Sn) and Synthesis of the Direct Band Gap Semiconductor K₁₀Sn₂P₆

Electronic Structure Analysis of the A₁₀Tt₂P₆ System (A=Li−Cs; Tt=Si, Ge, Sn) and Synthesis of the Direct Band Gap Semiconductor K₁₀Sn₂P₆

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Front Cover: Aliovalent substitution in phosphide‐based materials – Crystal structures of Na10AlTaP6 and Na3GaP2 featuring edge‐sharing EP4 tetrahedra (E=Al/Ta and Ga) (Z. Anorg. Allg. Chem. 18/2021)

Cited by 1 publication

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Electronic Structure Analysis of the A10Tt2P6 System (A=Li−Cs; Tt=Si, Ge, Sn) and Synthesis of the Direct Band Gap Semiconductor K10Sn2P6

Electronic Structure Analysis of the A10Tt2P6 System (A=Li−Cs; Tt=Si, Ge, Sn) and Synthesis of the Direct Band Gap Semiconductor K10Sn2P6

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Front Cover: Aliovalent substitution in phosphide‐based materials – Crystal structures of Na₁₀AlTaP₆ and Na₃GaP₂ featuring edge‐sharing EP₄ tetrahedra (E=Al/Ta and Ga) (Z. Anorg. Allg. Chem. 18/2021)

Electronic Structure Analysis of the A₁₀Tt₂P₆ System (A=Li−Cs; Tt=Si, Ge, Sn) and Synthesis of the Direct Band Gap Semiconductor K₁₀Sn₂P₆

Electronic Structure Analysis of the A₁₀Tt₂P₆ System (A=Li−Cs; Tt=Si, Ge, Sn) and Synthesis of the Direct Band Gap Semiconductor K₁₀Sn₂P₆