The Refined Structure of ThS2 and the Implications on the Superposition Model Analysis of ThS2: Gd3+ Spin Hamiltonian Parameters

Amoretti, G.; Calestani, G.; Giori, D. C.

doi:10.1515/zna-1984-0809

Cited by 12 publications

(6 citation statements)

References 8 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The BaSe 9 polyhedron in this structure is very similar to that in the structure of BaThTe 4 [53]. 6 …”

Section: Synthesis and Structure Of Ba 3 Thse 3 (Se 2 )supporting

confidence: 60%

“…The crystal chemistry and properties of Th chalcogenides are less known than those of U chalcogenides. Examples of binary thorium chalcogenides include ThS 2 [6], Th 2 S 3 [7], α-ThTe 3 [8], Th 2 Q 5 (Q = S [9] and Se [10]), and Th 7 Q 12 (Q = S [11] and Te [12]), although the latter two are almost certainly the ternary Th 7 O 2 Q 12 [13].The crystal structures of these binary compounds range from simple layered structures as in α-ThTe 3 to complex modulated structures as in Th 2 Se 5 [10].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se2)2

Prakash

Mesbah

Beard

et al. 2015

Journal of Solid State Chemistry

View full text Add to dashboard Cite

Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba 3 ThSe 3 (Se 2 ) 2 Journal of Solid State Chemistry, http://dx.Abstract The compound Ba 3 ThSe 3 (Se 2 ) 2 has been synthesized by solid-state methods at 1173 K. Its crystal structure features one dimensional chains of 1 ∞ [Th(Se) 3 (Se 2 ) 2 6− ] separated by Ba 2+ cations. Each Th atom in these chains is coordinated to two Se−Se single-bonded pairs and four Se atoms to give rise to a pseudoocthedral geometry around Th. The Th−Se distances are consistent with Th 4+ and hence charge balance of Ba 3 ThSe 3 (Se 2 ) 2 is achieved as 3 × Ba 2+ , 1 × Th 4+ , 3 × Se 2− , and 2 × Se 2 2−. From optical measurements the band gap of Ba 3 ThSe 3 (Se 2 ) 2 is 1.96(2) eV.DFT calculations indicate that the compound is a semiconductor.

show abstract

“…The BaSe 9 polyhedron in this structure is very similar to that in the structure of BaThTe 4 [53]. 6 …”

Section: Synthesis and Structure Of Ba 3 Thse 3 (Se 2 )supporting

confidence: 60%

Section: Introductionmentioning

confidence: 99%

Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se2)2

Prakash

Mesbah

Beard

et al. 2015

Journal of Solid State Chemistry

View full text Add to dashboard Cite

show abstract

“…The calculated lattice constants for these three ThS 2 phases are listed in Table I and compared with available experimental data for the P nma phase. The calculated results are in good agreement with the experimental data [14][15][16] .…”

Section: A Structure Identification and Characterizationsupporting

confidence: 83%

Structural and electronic phase transitions ofThS2from first-principles calculations

et al. 2016

View full text Add to dashboard Cite

Thorium and its compounds have received considerable attention in recent years due to the renewed interest in developing the thorium fuel cycle as an alternative nuclear energy technology. There is pressing current need to explore the physical properties essential to the fundamental understanding and practical application of these materials. Here we report on a computational study of thorium disulfide (ThS2), which plays an important role in the thorium fuel reprocessing cycle. We have employed the density functional theory and evolutionary structure search methods to determine the crystal structures, electronic band structures, phonon dispersions and density of states, and thermodynamic properties of ThS2 under various pressure and temperature conditions. Our calculations identify several crystalline phases of ThS2 and a series of structural phase transitions induced by pressure and temperature. The calculated results also reveal electronic phase transitions from the semiconducting state in the low-pressure phases of ThS2 in the P nma and F m3m symmetry to the metallic state in the high-pressure phases of ThS2 in the P nma and I4/mmm symmetry. These results explain the experimental observation of the thermodynamic stability of the P nma phase of ThS2 at the ambient conditions and a pressure-induced structural phase transition in ThS2 around 40 GPa. Moreover, the present study reveals considerable additional information on the structural and electronic properties of ThS2 in a wide range of pressure and temperature. Such information provides key insights into the fundamental material behavior and the underlying mechanisms that lay the foundation for further exploration and application of ThS2.

show abstract

“…The structure differs from those of the parent ThQ 2 compounds. ThS 2 and ThSe 2 crystallize in the orthorhombic space group Pmna , and ThTe 2 , from X-ray powder diffraction data, appears to crystallize in the hexagonal system with cell constants a = 8.49 Å and c = 9.01 Å. − The ThOQ compounds were first identified and characterized structurally from X-ray powder diffraction data. , In addition, the structure of ThOTe has been characterized by single-crystal X-ray diffraction methods . Since then, there have been numerous studies of these compounds, including their syntheses, structures (including those at high pressures), doping properties, and thermal properties. ,− However, no optical measurements have been performed on ThOQ compounds despite their bright colors, nor have theoretical studies been performed.…”

Section: Introductionmentioning

confidence: 99%

Single-Crystal Structures, Optical Absorptions, and Electronic Distributions of Thorium Oxychalcogenides ThOQ (Q = S, Se, Te)

et al. 2012

View full text Add to dashboard Cite

The compounds ThOS, ThOSe, and ThOTe have been synthesized, and their structures have been determined by means of single-crystal X-ray diffraction methods. All three compounds adopt the PbFCl structure type in the tetragonal space group D(4h)(7) - P4/nmm. More precise crystallographic data have been obtained for ThOS and ThOSe, which had previously only been known from X-ray powder diffraction data. ThOS, ThOSe, and ThOTe are yellow-, orange-, and black-colored, respectively. From single-crystal optical absorption measurements the band gaps are 2.22, 1.65, and 1.45 eV, respectively. Optical band gaps, ionic charges, and densities of states were calculated for the three compounds with the use of Density Functional methods.

show abstract

The Refined Structure of ThS₂ and the Implications on the Superposition Model Analysis of ThS₂: Gd³⁺ Spin Hamiltonian Parameters

Cited by 12 publications

References 8 publications

Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se2)2

Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se2)2

Structural and electronic phase transitions ofThS2from first-principles calculations

Single-Crystal Structures, Optical Absorptions, and Electronic Distributions of Thorium Oxychalcogenides ThOQ (Q = S, Se, Te)

Contact Info

Product

Resources

About