Notizen: Über die Interalkalimetallselenide KLiSe und KNaSe / The Inter Alkali Metal Selenides KLiSe and KNaSe

Hippler, K.; Vogt, P.; Wortmann, R.; Sabrowsky, H.

doi:10.1515/znb-1989-1226

Cited by 15 publications

(4 citation statements)

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“…Panels a and b of Figure show the structures of the eight-electron II-II-IV compound MgSrSi (part a) and the 18-electron IV-VII-VII compound PbClBr (part b) showing 1D Mg–Si and Pb–Cl ribbons, respectively, embedded in the 3D matrix formed by the third species. There are at least 45 previously explored intermetallic ABX compounds of I-I-VI composition, including, but not limited to, 13 oxides, − 13 sulfides, − 10 selenides, ,− and 9 tellurides. ,,, The structural motif of I-I-VI ABX compounds such as ACuTe (A = Na or K) has been observed within larger layered A-M-RE-Te 4 structures (A = Na or K; M = Cu or Ag; RE = La or Ce) . In these structures, the ACuTe motifs can be viewed as distinct layers inserted into the van der Waals gaps of the RE-Te 3 slabs.…”

Section: Introductionmentioning

confidence: 99%

Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network

Vermeer¹,

Zhang

Trimarchi³

et al. 2015

J. Am. Chem. Soc.

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A unique possibility for a simple strain tolerant inorganic solid is envisioned whereby a set of isolated, one-dimensional (1D) nano objects are embedded in an elastically soft three-dimensional (3D) atomic matrix thus forming an interdimensional hybrid structure (IDHS). We predict theoretically that the concerted rotation of 1D nano objects could allow such IDHSs to tolerate large strain values with impunity. Searching theoretically among the 1:1:1 ABX compounds of I-I-VI composition, we identified, via first-principles thermodynamic theory, RbCuTe, which is a previously unreported but now predicted-to-be-stable compound in the MgSrSi-type structure, in space group Pnma. The predicted structure of RbCuTe consists of ribbons of copper and telluride atoms placed antipolar to one another throughout the lattice with rubidium atoms acting as a matrix. A novel synthetic adaptation utilizing liquid rubidium and vacuum annealing of the mixed elemental reagents in fused silica tubes as well as in situ (performed at the Advanced Photon Source) and ex situ structure determination confirmed the stability and predicted structure of RbCuTe. First-principles calculations then showed that the application of up to ∼30% uniaxial strain on the ground-state structure result in a buildup of internal stress not exceeding 0.5 GPa. The increase in total energy is 15-fold smaller than what is obtained for the same RbCuTe material but in structures having a contiguous set of 3D chemical bonds spanning the entire crystal. Furthermore, electronic structure calculations revealed that the HOMO is a 1D energy band localized on the CuTe ribbons and that the 1D insulating band structure is also resilient to such large strains. This combined theory and experiment study reveals a new type of strain tolerant inorganic material.

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Section: Introductionmentioning

confidence: 99%

Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network

Vermeer¹,

Zhang

Trimarchi³

et al. 2015

J. Am. Chem. Soc.

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“…In fact, to the best of our knowledge, LiEuPSe 4 , reported here, is the first quaternary, lithium-containing selenophosphate. In general there are very few structurally characterized ternary and quaternary lithium-containing selenides, for example, Li 0.33 TiSe 2 , Li 3.2 Mo 6 Se 8 , LiInSe 2 , ALiSe (A = Na, K, Rb), − and Li(Cu, Fe) 1.073 Se 2 . While there are a few more lithium-containing sulfides, the only structurally characterized quaternary thiophosphate is Li x Ni 2 - y P 2 S 6 .…”

Section: Introductionmentioning

confidence: 99%

LiEuPSe₄ and KEuPSe₄: Novel Selenophosphates with the Tetrahedral [PSe₄]³^- Building Block

et al. 2000

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LiEuPSe4, the first quaternary lithium-containing selenophosphate, was synthesized as red polyhedra by reacting Eu with a molten mixture of Li2Se/P2Se5/Se at 750 degrees C. Similarly, the reaction of Eu with a molten mixture of K2Se/P2Se5/Se at 495 degrees C produced red polyhedral crystals of KEuPSe4. Both compounds are unstable in moist air. In addition, both compounds were plagued with crystal twinning. Acceptable crystal structure refinements could only be obtained by identifying the type of twinning and taking it into account in the final refinement. LiEuPSe4 crystallizes in the noncentrosymmetric space group Ama2 (no. 40) with a = 10.5592 (9) A, b = 10.415 (1) A, c = 6.4924(7) A, and Z = 4. The structure is three-dimensional and composed of EuSe8 distorted square antiprisms and PSe4 tetrahedral building blocks that create tunnels, running down the a axis, in which the Li ions reside. The Li ions are in a highly distorted tetrahedral coordination. KEuPSe4 crystallizes in the space group P2(1)/m (no. 11) with a = 6.8469(6) A, b = 6.9521(6) A, c = 9.0436(8) A, beta = 107.677(2) degrees, and Z = 2. The structure has two-dimensional character with layers composed of EuSe6 trigonal prisms and PSe4 tetrahedral units. Between the [EuPSe4]nn- layers the K ions reside in a bicapped trigonal prism of Se atoms. The structure of the [EuPSe4]nn- framework is similar to that found in CsPbPSe4. Both compounds are semiconductors with band gaps of 2.00 and 1.88 eV, respectively. Differential thermal analysis and infrared spectroscopic characterization are also reported.

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“…Systematic changes are expected when moving from [ E 14 ] 4− - to [ E 16 ] 2− -containing phases. In particular, considering the gradual reduction of electronegativity difference (Δ χ ) and the transition from insulating A 1 A ′ 1 E 16 (some of which are even colourless 26 ) to semiconducting 27–29 or poorly metallic (zero-gap semiconductor) 30 A 2 2 E 14 and A 2 A ′ 2 E 14 phases, a gradual transformation of ionic interactions towards heteropolar ones may be expected.…”

Section: Resultsmentioning

confidence: 99%

Polarity-extended 8 − N^eff rule for semiconducting main-group compounds with the TiNiSi-type of crystal structure

2023

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Notizen: Über die Interalkalimetallselenide KLiSe und KNaSe / The Inter Alkali Metal Selenides KLiSe and KNaSe

Cited by 15 publications

References 0 publications

Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network

Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network

LiEuPSe₄ and KEuPSe₄: Novel Selenophosphates with the Tetrahedral [PSe₄]³^- Building Block

Polarity-extended 8 − N^eff rule for semiconducting main-group compounds with the TiNiSi-type of crystal structure

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Notizen: Über die Interalkalimetallselenide KLiSe und KNaSe / The Inter Alkali Metal Selenides KLiSe and KNaSe

Cited by 15 publications

References 0 publications

Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network

Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network

LiEuPSe4 and KEuPSe4: Novel Selenophosphates with the Tetrahedral [PSe4]3- Building Block

Polarity-extended 8 − Neff rule for semiconducting main-group compounds with the TiNiSi-type of crystal structure

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LiEuPSe₄ and KEuPSe₄: Novel Selenophosphates with the Tetrahedral [PSe₄]³^- Building Block

Polarity-extended 8 − N^eff rule for semiconducting main-group compounds with the TiNiSi-type of crystal structure