Crystal structure, Mössbauer, and magnetic behavior of mixed valence compounds in the BaFeS system: Ba3(Ba1−xAlx)Fe2S6[S1−y(S2)y]

Hoggins, J. T.; Rendon-Diazmiron, L.E.; Steinfink, H.

doi:10.1016/0022-4596(77)90147-5

Cited by 12 publications

(4 citation statements)

References 7 publications

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“…From Figure 1a, two-dimensional Sb-Fe-S layers stack along the a axis with Ba 2þ cations inserted between the layers. While we examine one Sb-Fe-S layer in the bc plane separately, as shown in Figure 1b, it is found that the basic structural unit of compound Ba 2 SbFeS 5 is an infinite 1-D 1 4chain is composed of vertex-converted SbS 5 tetragonal pyramids through edge sharing along b axis with FeS 4 tetrahedra alternately connected on both sides of a SbS 5 polyhedral chain. Similar 1-D chain structures were also reported in the chalcogenides of FePb 4 Sb 6 S 14 and Fe x Pb 4-x Sb 4 S 10 (0 e x e 2).…”

Section: T H I S C O N T E N T Imentioning

confidence: 99%

“…Ternary Ba−Fe−S systems have been well studied, and many compounds have been synthesized and structurally characterized over the past 40 years. Examples include Ba 7 Fe 6 S 14 , BaFe 2 S 3 , Ba 6 Fe 8 S 15 , Ba 15 Fe 7 S 25 , Ba 3 FeS 5 , Ba 4 Fe 2 S 7.3333 , Ba 9 Fe 4 S 15 , Ba 9 Fe 4 S 16.72 , Ba 9 Fe 3 S 15 , BaFe 2 S 4 , Ba 2 Fe 4 S 5 , etc. In these compounds, FeS 4 tetrahedra commonly serve as basic building units under normal conditions, which can further form dinuclear, trinuclear, or tetranuclear complex units in a corner- or edge-sharing manner.…”

Section: Introductionmentioning

confidence: 99%

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Syntheses, Crystal and Electronic Structures, and Characterizations of Quaternary Antiferromagnetic Sulfides: Ba₂MFeS₅(M = Sb, Bi)

et al. 2011

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Two new quaternary sulfides, Ba(2)SbFeS(5) and Ba(2)BiFeS(5), were synthesized by using a conventional high-temperature solid-state reaction method in closed silica tubes at 1123 K. The two compounds both crystallize in the orthorhombic space group Pnma with a = 12.128(6) Å, b = 8.852(4) Å, c = 8.917(4) Å, and Z = 4 for Ba(2)SbFeS(5) and a = 12.121(5) Å, b = 8.913(4) Å, c = 8.837(4) Å, and Z = 4 for Ba(2)BiFeS(5). The crystal structure unit can be viewed as an infinite one-dimensional edge-shared MS(5) (M = Sb, Bi) tetragonal-pyramid chain with FeS(4) tetrahedra alternately arranged on two sides of the MS(5) polyhedral chain via edge-sharing (so the chain can also be written as (1)(∞)[MFeS(5)](4-)). Interestingly, the compounds have the structural type of a Ba(3)FeS(5) high-pressure phase considering one Ba(2+) is replaced by one Sb(3+)/Bi(3+), with Fe(4+) reduced to Fe(3+) for in order to maintain the electroneutrality of the system. As a result, the isolated iron ions in Ba(3)FeS(5) are bridged by intermediate MS polyhedra in Ba(2)MFeS(5) (M = Sb, Bi) compounds and form the (1)(∞)[MFeS(5)](4-) chain structure. This atom substitution of Ba(2+) by one Sb(3+)/Bi(3+) leads to a magnetic transition from paramagnetic Ba(3)FeS(5) to antiferromagnetic Ba(2)MFeS(5), resulting from an electron-exchange interaction of the iron ions between inter- or intrachains. Magnetic property measurements indicate that the two compounds are both antiferromagnetic materials with Néel temperatures of 13 and 35 K for Ba(2)SbFeS(5) and Ba(2)BiFeS(5), respectively. First-principles electronic structure calculations based on density functional theory show that the two compounds are both indirect-band semiconductors with band gaps of 0.93 and 1.22 eV for Ba(2)SbFeS(5) and Ba(2)BiFeS(5), respectively.

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Section: T H I S C O N T E N T Imentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Syntheses, Crystal and Electronic Structures, and Characterizations of Quaternary Antiferromagnetic Sulfides: Ba₂MFeS₅(M = Sb, Bi)

et al. 2011

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“…The chemically related alkaline–ruthenium–oxides display a wealth of behavior: pseudogap formation in BaRuO 3 , − unconventional superconductivity in Sr 2 RuO 4 , , quantum phase transition in BaRu 6 O 12 , metamagnetic metallic behavior in Sr 3 Ru 2 O 7 , , itinerant ferromagnetism in Sr 2 RuO 4 , , and a metal–insulator transition in Ca 3 Ru 2 O 7 . Likewise, among the plethora of Ba–Fe–S phases − are the infinitely adaptive series Ba 1+ x Fe 2 S 4 and BaFe 2 S 3 , which exhibit pressure-induced superconductivity and magnetoresistance …”

Section: Introductionmentioning

confidence: 99%

Combined Computational and in Situ Experimental Search for Phases in an Open Ternary system, Ba–Ru–S

et al. 2017

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Rapid materials discovery in inorganic chemistry should combine predictive computational tools with fast experimental syntheses. We apply such a tandem approach to explore the Ba−Ru−S phase space, where no ternary compounds are yet known to exist. Related ternary oxide ruthenates and ternary iron sulfides exhibit interesting electronic properties due to d-electron correlations, such as superconductivity, metamagnetism, and quantum phase transitions. We use a combination of evolutionary algorithms and density functional theory to inform traditional and in situ diffraction methods. In the course of our investigation, we find that convex hull constructions of the binary constituents inform interpretation of the ternary hull, which in this case has two compounds near thermodynamic stability. Our experimental study does not reveal formation of the candidates BaRu 2 S 2 or BaRuS 3 , but it does provide the structure of a high-temperature polymorph of BaS 2 . This methodology can be exploited to study other ternary systems to screen for novel phases.

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“…Although approximately 20 different phases in the Ba-Fe-S ternary system are known, this is the only one containing the octonuclear cluster. [40][41][42][43][44] In contrast, only a few ternary sulfides containing Ba are known for Co and Ni, yet the isostructural Ba 6 Co 25 S 27 and Ba 6 Ni 25 S 27 phases had been found earlier by DiSalvo et al 45,46 The stability of these phases contrast with the observed M 9 S 8 phases. Pentlanditelike Fe 9 S 8 and Ni 9 S 8 are not observed to form, but the inclusion of Ba cations stabilizes the rhombic dodecahedral units found in Co 9 S 8 .…”

Section: Introductionmentioning

confidence: 99%

Magnetically stabilized Fe₈(μ₄-S)₆S₈ clusters in Ba₆Fe₂₅S₂₇

et al. 2014

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We have prepared Ba6Fe25S27, and studied its magnetic properties and electronic structure. Single crystal diffraction revealed a cubic phase (Pm3[combining macron]m) with a = 10.2057(9) Å and Z = 1. Within the large cubic cell, tetrahedrally coordinated Fe atoms arrange into octonuclear Fe8(μ4-S)6(S8) clusters, which can be described as a cube of Fe atoms with six face-capping and eight terminal S atoms. SQUID magnetometry measurements reveal an antiferromagnetic transition at 25 K and anomalous high-temperature dependence of magnetic susceptibility that is non-Curie like-two magnetic signatures which mimic behavior seen in the parent phases of Fe-based superconductors. Using a combined DFT and molecular orbital based approach, we provide an interpretation of the bonding and stability within Ba6M25S27 (M = Fe, Co, Ni) and related M9S8 phases. Through a σ-bonding molecular orbital model of the transition metal coordination environments, we illustrate how the local stability can be enhanced through addition of Ba. In addition, we perform spin-polarized DFT calculations on Ba6Fe25S27 to determine the effect of adopting an antiferromagnetic spin state on its electronic structure. By studying the magnetic properties from an empirical and computational perspective, we hope to elucidate what aspects of the magnetic structure are significant to bonding.

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Crystal structure, Mössbauer, and magnetic behavior of mixed valence compounds in the BaFeS system: Ba3(Ba1−xAlx)Fe2S6[S1−y(S2)y]

Cited by 12 publications

References 7 publications

Syntheses, Crystal and Electronic Structures, and Characterizations of Quaternary Antiferromagnetic Sulfides: Ba₂MFeS₅(M = Sb, Bi)

Syntheses, Crystal and Electronic Structures, and Characterizations of Quaternary Antiferromagnetic Sulfides: Ba₂MFeS₅(M = Sb, Bi)

Combined Computational and in Situ Experimental Search for Phases in an Open Ternary system, Ba–Ru–S

Magnetically stabilized Fe₈(μ₄-S)₆S₈ clusters in Ba₆Fe₂₅S₂₇

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Crystal structure, Mössbauer, and magnetic behavior of mixed valence compounds in the BaFeS system: Ba3(Ba1−xAlx)Fe2S6[S1−y(S2)y]

Cited by 12 publications

References 7 publications

Syntheses, Crystal and Electronic Structures, and Characterizations of Quaternary Antiferromagnetic Sulfides: Ba2MFeS5(M = Sb, Bi)

Syntheses, Crystal and Electronic Structures, and Characterizations of Quaternary Antiferromagnetic Sulfides: Ba2MFeS5(M = Sb, Bi)

Combined Computational and in Situ Experimental Search for Phases in an Open Ternary system, Ba–Ru–S

Magnetically stabilized Fe8(μ4-S)6S8 clusters in Ba6Fe25S27

Contact Info

Product

Resources

About

Syntheses, Crystal and Electronic Structures, and Characterizations of Quaternary Antiferromagnetic Sulfides: Ba₂MFeS₅(M = Sb, Bi)

Syntheses, Crystal and Electronic Structures, and Characterizations of Quaternary Antiferromagnetic Sulfides: Ba₂MFeS₅(M = Sb, Bi)

Magnetically stabilized Fe₈(μ₄-S)₆S₈ clusters in Ba₆Fe₂₅S₂₇