Variation of Tm valence in Tm1−xLaxS

Смирнов, И. А.; Golubkov, A. V.; Sergeeva, V. M.; Buttaev, V.M.; Zhukova, T. B.; Finkelstein, L. D.; Efremova, N.N.

doi:10.1016/0304-8853(85)90472-x

Cited by 7 publications

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Section: Resultsmentioning

confidence: 99%

“…An added electron then localizes on Tm atoms, giving formally Tm 2+ . Interestingly, such special valence states of Tm element (between +2 and +3) in multinary rare-earth metal chalcogenides are very rare, but this phenomenon is quite common in binary compounds, e.g., TmS, Tm 2 S 3 , Tm 5 S 7 , and Tm 8 S 11 . As the itinerant electrons of the title compound are observed experimentally, it is essential to establish a macro-test utilizing a rare gas ionization or synchrotron radiation as the source, such as high-resolution angle-resolved photoemission spectroscopy (ARPES) …”

Section: Resultsmentioning

confidence: 99%

“…In addition, diverse anion coordination numbers (CNs) lead to low packing density in title compounds. For instance, the CNs of S atoms (CN = 3, 4, and 5) in Cs 2 [Tm 8 InS 14 ] are less than NaCl-type TmS 41 (CN = 6) but more than Al 2 O 3 -type Tm 2 S 3 (CN = 3). 42 Clearly, as the Cs 4 @S 26 cavity enveloped by S atoms in Figure 5a indicated, only S4 is not involved to build the cavity but is five-coordinated with Tm atoms, which forms a [STm 5 ] square pyramid (see Figure S1).…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

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Solid-State Preparation, Structural Characterization, Physical Properties, and Theoretical Studies of a Series of Novel Rare-Earth Metal Chalcogenides with Unprecedented Closed-Cavities

Chen

Liu

Lin

et al. 2018

Crystal Growth & Design

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Multinary rare-earth metal chalcogenides have aroused great concern owing to their special structure characteristics and diverse physical functions. In this work, five novel rare-earth chalcogenides adopt the formula Cs2[RE8InS14] (where RE = Ho–Lu), obtained by the elemental mixture in CsCl flux at 1273 K. They are isotype and belong to orthorhombic Cmca (no. 64) [a = 15.711(7)–15.385(2) Å, b = 22.232(2)–21.786(2) Å, c = 15.483(5)–15.244(2) Å, V = 5408.4(4)–5130.1(7) Å3 and Z = 8], exhibiting a dense 3D [RE8InS14] framework consisting of RES6 octahedron and discrete InS4 tetrahedron. The large closed-cavities of Cs4@S26 are far apart and embedded within the network along bc-plane, which was discovered for the first time. The band gaps from 2.45 to 2.72 eV for Cs2[RE8InS14] were deduced from the UV–Vis–NIR spectroscopy based on the Kubelka–Munk function. A magnetic test indicates that the Cs2[RE8InS14] (RE = Ho–Yb) compounds possess paramagnetism above 50 K. In addition, the solid-state preparation, structural characterization, and theoretical studies together with a structure–G/H ratio relationship (G = atomic number of guest metals; H = atomic number of host metals) are also presented.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: ■ Experimental Sectionmentioning

confidence: 99%

See 1 more Smart Citation

Solid-State Preparation, Structural Characterization, Physical Properties, and Theoretical Studies of a Series of Novel Rare-Earth Metal Chalcogenides with Unprecedented Closed-Cavities

Chen

Liu

Lin

et al. 2018

Crystal Growth & Design

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BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence quality of the lanthanides La‐Lu for solid‐state calculations

2023

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Consistent basis sets of triple‐zeta valence quality for the elements La‐Lu were derived for periodic quantum‐chemical solid‐state calculations. They are an extension of the pob‐TZVP‐rev2 [D. Vilela Oliveira, et al., J. Comput. Chem. 2019, 40(27), 2364–2376], [J. Laun and T. Bredow, J. Comput. Chem. 2021, 42(15), 1064–1072], [J. Laun and T. Bredow, J. Comput. Chem. 2022, 43(12), 839–846] basis sets and are based on the fully relativistic effective core potentials of the Stuttgart/Cologne group and on the def2‐TZVP valence basis of the Ahlrichs group. The basis sets are constructed to minimize the basis set superposition error in crystalline systems. The contraction scheme, orbital exponents, and contraction coefficients were optimized in order to ensure robust and stable self‐consistent‐field convergence for a set of compounds and metals. For the applied PW1PW hybrid functional, the average deviations of the calculated lattice constants from experimental references are smaller with pob‐TZV‐rev2 than with standard basis sets available from the CRYSTAL basis set database. After augmentation with single diffuse s‐ and p‐functions, reference plane‐wave band structures of metals can be accurately reproduced.

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Figs. 557 - 589, Table 11

Suski¹,

Palewski²

Pnictides and Chalcogenides II (Lanthanide Monochalcogenides)

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Variation of Tm valence in Tm1−xLaxS

Cited by 7 publications

References 1 publication

Solid-State Preparation, Structural Characterization, Physical Properties, and Theoretical Studies of a Series of Novel Rare-Earth Metal Chalcogenides with Unprecedented Closed-Cavities

Solid-State Preparation, Structural Characterization, Physical Properties, and Theoretical Studies of a Series of Novel Rare-Earth Metal Chalcogenides with Unprecedented Closed-Cavities

BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence quality of the lanthanides La‐Lu for solid‐state calculations

Figs. 557 - 589, Table 11

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