Crystal Structure, Mössbauer Spectra, Thermal Expansion, and Phase Transition of Berthierite FeSb2S4

Łukaszewicz, K.; Pietraszko, A.; Stȩpień‐Damm, J.; Kajokas, A.; Grigas, J.; Drulis, H.

doi:10.1006/jssc.2001.9347

Cited by 33 publications

(46 citation statements)

References 6 publications

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“…A small redistribution of the charge occurs. These two Bi 2 S 3 molecules become non-identical (though they were not distinguishable by X-ray diffraction [14]) and a small electric dipole moment (0.05 D) appears. It causes the weak polar properties of the crystal mentioned in Section 1.…”

Section: Discussionmentioning

confidence: 99%

“…The crystallographic data [14] and the bond strength calculation indicate the existence of the two inequivalent Bi atoms (Bi1 and Bi2) in the crystal lattice. A broadening and a shoulder at the lower binding energy side at 460 K temperature in the Bi 4f spectra (Fig.…”

Section: Discussionmentioning

confidence: 99%

“…The crystal structure of Bi 2 S 3 has recently been refined and confirmed in the temperature range 130-460 K in the space group D 16 2h -Pbnm (Pnma in standard notation) [14]. The crystal structure (Fig.…”

Section: Model Of Bi 2 S 3 Crystal Structure and Calculated Koopmans mentioning

confidence: 99%

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X-ray Photoelectron Spectra and Electronic Structure of Bi2S3 Crystals

Grigas

Talik

Lazauskas

2002

phys. stat. sol. (b)

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137

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PACS: 71.20.Ps; 79.60.BmThe paper presents the X-ray photoelectron spectra (XPS) of the valence band and core levels of the semiconductive Bi 2 S 3 single crystal, which shows anomalies in various physical properties and weak phase transitions without change of symmetry. The XPS were measured with monochromatized Al K a radiation in the energy range 0-1400 eV and the temperature range 160-460 K. The valence band is located 0.55-6.5 eV below the Fermi level and shows non-linear dependence on temperature. Experimental energies of the valence band and core levels are compared with the results of theoretical ab initio calculations of the molecular model of the Bi 2 S 3 crystal. The chemical shifts in the Bi 2 S 3 crystal for the Bi and S states are obtained. Results revealed the origin of a weak polarity of the crystals at room temperature, which results in anomalies in the physical properties, and shifts the Fermi level and all the electronic spectrum.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

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X-ray Photoelectron Spectra and Electronic Structure of Bi2S3 Crystals

Grigas

Talik

Lazauskas

2002

phys. stat. sol. (b)

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137

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“…In our opinion this elongation has to be correlated with the higher coordination number of sulfur in the solid (see below). For comparison, in the compounds (H 5 C 6 ) 2 Sb±S±Sb(C 6 H 5 ) 2 ® Cr(CO) 5 [23] and [MeSb(±S±SbMe 2 ) 2 ](OC) 4 Cr [20] the uncomplexed parts of the two stibanylsulfane ligands show S±Sb distances of 244.6(1) and 243.3(1) pm, whereas coordination of the antimony atoms is accompanied by a shortening of the adjacent S±Sb bonds to values of 240.2(1) and 241.2(1) pm, respectively. Since similar bond lengths of 242.1(2) and 242.4(2) pm have been reported recently by some of us [20] for the cyclic complex [l 2 -(Me 2 Sb±S±SbMe 2 )(OC) 4 Cr] 2 , we are convinced that the interpretation of this shortening already given above for the related oxygen compounds holds for the stibanylsulfane complexes as well.…”

Section: Resultsmentioning

confidence: 99%

“…To begin with, the structure of synthetic stibnite was redetermined by èukaszewicz et al [5] at 320 K on the basis of the acentric space group Pmn2 1 , since physical properties such as the dielectric permittivity and the pyroelectric effect had been interpreted to indicate diffuse phase transitions at about 420 and 300 K as well as the absence of a center of symmetry at lower temperatures in both natural and meltgrown crystals of antimony(III) sulfide, respectively. However, with regard to space group Pnma only an insignificant improvement of the R-index from 0.0311 to 0.0301 could be achieved.…”

Section: Introductionmentioning

confidence: 99%

Common Features in the Crystal Structures of the Compounds Bis(dimethylstibanyl)oxane and -sulfane, and the Minerals Valentinite and Stibnite (Grauspießglanz)

Breunig

Lork

Rösler

et al. 2000

Z. anorg. allg. Chem.

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Bis(dimethylstibanyl)oxane (1) and -sulfane (2), the two simplest organoelement species with an Sb±E±Sb fragment (E = O, S), were prepared by alkaline hydrolysis of bromodimethylstibane and by oxidation of tetramethyldistibane with sulfur [18], respectively. As shown by an x-ray structure analysis of compound 1 (m. p. < ±20°C; P2 1 2 1 2 1 , a = 675.9(2), b = 803.1(2), c = 1666.8(4) pm at ±70 ± 2°C; Z = 4; R1 = 0.042), the molecules (O±Sb 198.8 and 209.9 pm, Sb±O±Sb 123.0°) adopt a syn-anti conformation in the solid state and are arranged in zigzag chains along [010] via weak intermolecular O´´Sb interactions (258.5 pm, Sb±O´´Sb 117.8°, O´´Sb±O 173.5°) making use, however, of only one Me 2 Sb moiety. Primary and secondary bond lengths and angles agree very well with corresponding values published for valentinite, the orthorhombic modification of antimony(III) oxide [3]. Bis(dimethylstibanyl)sulfane (2) (m. p. 29 to 31°C) crystallizes in the uncommon space group P6 5 22 (a = 927.8(3), c = 1940.9(7) pm at ±100 ± 2°C; Z = 6; R1 = 0.021). Owing to coordination numbers of (1 + 1) and (2 + 2) for both Me 2 Sb groups and the sulfur atom, respectively, molecules with an approximate syn-syn conformation (S±Sb 249.8 pm, Sb±S±Sb 92.35°) build up a three-dimensional net of double helices which are linked together by Sb´´S contacts (316.4 pm). These parameters shed more light onto the rather complicated structure and bonding situation in stibnite (antimony(III) sulfide [4]). The molecular packing of compound 2 is compared with the structures of relevant inorganic solids, especially with that of b-quartz [37].Gemeinsamkeiten in den Kristallstrukturen der Verbindungen Bis(dimethylstibanyl)oxan und -sulfan und den Mineralien Valentinit und Stibnit (Grauspieûglanz) Inhaltsu È bersicht. Bis(dimethylstibanyl)oxan (1) und -sulfan (2), die beiden einfachsten elementorganischen Vertreter mit einer Sb±E±Sb-Einheit (E = O, S) wurden durch alkalische Hydrolyse von Bromdimethylstiban bzw. durch Oxidation von Tetramethyldistiban mit Schwefel [18] dargestellt. Nach den Ergebnissen einer Ro È ntgenstrukturanalyse an Verbindung 1 (Schmp. < ±20°C; P2 1 2 1 2 1 , a = 675,9(2), b = 803,1(2), c = 1666,8(4) pm bei ±70 ± 2°C; Z = 4; R1 = 0,042) nehmen die Moleku È le (O±Sb 198,8 und 209,9 pm; Sb±O±Sb 123.0°) im Festko È rper die syn-anti Konformation ein und ordnen sich unter Beteiligung nur einer der beiden Me 2 Sb-Gruppen u È ber kurze intermolekulare O´´Sb Kontakte (258,5 pm; Sb±O´´Sb 117,8°; O´´Sb±O 173,5°) zu Zickzack-Ketten la È ngs [010] an. Øhnliche Bindungsla È ngen, -winkel und Kontakte treten in der bekannten Kristallstruktur des Minerals Valentinit, der orthorhombischen Modifikation des Antimon(III)-oxids [3], auf. Bis(dimethylstibanyl)sulfan (2) (Schmp. 29 bis 31°C) kristallisiert in der verha È ltnisma Èûig seltenen Raumgruppe P6 5 22 (a = 927,8(3), c = 1940,9(7) pm bei ±100 ± 2°C; Z = 6; R1 = 0,021). Mit Koordinationszahlen von (1 + 1) fu È r nun alle Me 2 Sb-Gruppen bzw. (2 + 2) fu È r die Schwefelatome bauen die anna È hernd syn-s...

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Strain‐Mediated Lattice Rotation Design for Enhancing Thermoelectric Performance in Bi₂S₂Se

Mansoor

Jabar

et al. 2023

Adv Funct Materials

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A unique strain-mediated lattice rotation strategy is introduced via nanocompositing to upsurge the optimized limits in the composition-to-structural pathway on rationally engineering the efficient thermoelectric material. In this study, a special lattice rotation via strain engineering is realized to optimize the desired electronic and chemical environment for enhancing thermoelectric properties in n-type Bi 2 S 2 Se. This approach results in a unique transport phenomenon to assist high-energy electrons in transferring through the optimized transport channels, and appropriate structure disparity to significantly localize phonons. As a result, Sb over Cl doping in Bi 2 S 2 Se gently reduces E g and introduces defect states in bandgap with shifting down the Fermi level, thus causing increase in carrier concentration, which contributes to a higher power factor of ≈7.18 µW cm −1 K −2 (at T = 773 K). Besides, a lower thermal conductivity of ≈0.49 W m −1 K −1 is driven through lattice strain and defect engineering. Consequently, an ultra-high ZT max = 1.13 (at T = 773 K) and a high ZT ave = 0.54 (323 K-773 K) are realized. This study not only leads to an extraordinary thermoelectric performance but also reveals a unique paradigm for electron transportation and phonon localization via lattice strain engineering.

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Crystal Structure, Mössbauer Spectra, Thermal Expansion, and Phase Transition of Berthierite FeSb2S4

Cited by 33 publications

References 6 publications

X-ray Photoelectron Spectra and Electronic Structure of Bi2S3 Crystals

X-ray Photoelectron Spectra and Electronic Structure of Bi2S3 Crystals

Common Features in the Crystal Structures of the Compounds Bis(dimethylstibanyl)oxane and -sulfane, and the Minerals Valentinite and Stibnite (Grauspießglanz)

Strain‐Mediated Lattice Rotation Design for Enhancing Thermoelectric Performance in Bi₂S₂Se

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Crystal Structure, Mössbauer Spectra, Thermal Expansion, and Phase Transition of Berthierite FeSb2S4

Cited by 33 publications

References 6 publications

X-ray Photoelectron Spectra and Electronic Structure of Bi2S3 Crystals

X-ray Photoelectron Spectra and Electronic Structure of Bi2S3 Crystals

Common Features in the Crystal Structures of the Compounds Bis(dimethylstibanyl)oxane and -sulfane, and the Minerals Valentinite and Stibnite (Grauspießglanz)

Strain‐Mediated Lattice Rotation Design for Enhancing Thermoelectric Performance in Bi2S2Se

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Strain‐Mediated Lattice Rotation Design for Enhancing Thermoelectric Performance in Bi₂S₂Se