Magnetic and crystallographic structures of MexNbS2 and MexTaS2

Laar, B. van; Rietveld, H. M.; IJdo, D.J.W.

doi:10.1016/0022-4596(71)90019-3

Cited by 145 publications

(85 citation statements)

References 9 publications

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“…(AA type stacking) while the Sn atoms in layers ~c apart of Snl/3NbS2 are in an AB type stacking. Such an AB stacking, which is more favorable from an electrostatic point of view compared to the AA stacking, is also found in the MI/3NbS2 and MI/3TaS2 compounds (M=Ti, V, Cr, Mn, Fe, Co, Ni) [20][21][22][23], and in Agl/3TiS2 (Ti in trigonal-antiprismatic coordination) [25]. The Sn atoms are between two Nb( 1 ) atoms so that tri-atom Nb-Sn-Nb complexes are formed.…”

Section: Discussion Of the Structuresmentioning

confidence: 99%

“…These distances are close to those for the intercalates Ag0.6NbS2 (2.479(1)A) [20] and MI/3NbS2 with M=Fe, Mn, etc. [21][22][23]. Note that the Nb-S distances in 2H-NbS2 are not known accurately because 1 for the z coordinate of S is the deviation from not known.…”

Section: Discussion Of the Structuresmentioning

confidence: 99%

“…Note that the Nb-S distances in 2H-NbS2 are not known accurately because 1 for the z coordinate of S is the deviation from not known. For Pbl/3TaS2, the Ta(1)-S distances, 2.45(2)A (3x) and 2.48(2)A (3x), and Ta(2)-S distances, 2.487(13)A (6x), are within the standard deviations equal to those (2.468(2) A) in 2H-TaS2 [4], and intercalates such as In2/3TaS2 (2.471(2)A) [24], Feu3TaS2 (2.49,~) and Mnl/3TaS2 (2.48/~) [21][22][23]. The Nb-Nb distances (3.336/~) and the Ta-Ta distances (3.325/~) are about 0.01 A larger than those in 2H-NbS2 and 2H-TaS2.…”

Section: Discussion Of the Structuresmentioning

confidence: 99%

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Crystal structure and band structure calculations of and

Fang

Wiegers

Meetsma

et al. 1996

Physica B: Condensed Matter

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Crystal structure and band structure calculations of Pb1/3TaS2 and Sn1/3NbS2 Link to publication in University of Groningen/UMCG research database Citation for published version (APA): Fang, C. M., Wiegers, G. A., Meetsma, A., de Groot, R. A., & Haas, C. (1996). Crystal structure and band structure calculations of Pb1/3TaS2 and Sn1/3NbS2. Physica B, 226(4), 259 -267. DOI: 10.1016/0921-4526(96)00271-2 Copyright Other than for strictly personal use, it is not permitted to download or to forward/distribute the text or part of it without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license (like Creative Commons).Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum. AbstractThe crystal structures of Pb~/3TaS2 and Sn~/3NbS2 were determined using single-crystal X-ray diffraction. The space group is P6322 and the unit cell dimensions are: a = 5.759(1 ), c = 14.813(1)A and a = 5.778(1), c = 14.394(1 )/~, for the Pb and Sn compounds, respectively. The post-transition metal atoms occupy one-third of the trigonal-antiprismatic holes between sandwiches NbS2 and TaS2. The Nb and Ta atoms are in trigonal-prismatic coordination by sulfur atoms. The stacking of sandwiches is the same as in 2H disulfides. The arrangement of the post-transition metal atoms is different for the two compounds. A bond valence calculation showed Sn and Pb to be divalent.Ab initio band structure calculations were performed for Snl/3NbS2 using the localized spherical wave method, and for Pbl/3TaS2 with the augmented spherical wave method with spin-orbital interactions included. The calculations show that the rigid band model is approximately valid for the electronic structures; the main difference with those of 2H-NbS2 and 2H-TaS2 being the presence of Sn 5s and 5p (Pb 6s and 6p) bands and a larger S 3p/Nb(Ta) 4d (5d) gap in the intercalates (l.0eV for Snl/3NbS2, 1.3 eV for Pbl/3TaS2). The Sn 5s (Pb 6s) bands are at the bottom (bonding) and top (antibonding) of the valence bands which range from about -7 to about 0 eV. The conduction bands are composed of Nb 4d:2 or Ta 5d~2 orbitals hybridized with S 3p. These bands are filled to about 0.3 holes per Nb (Ta), corresponding to a donation of two electrons per Sn (Pb). I. IntroductionDiSalvo et al. [1] were the first to study the compounds MxTaS2 with M a post-transition element (Ga, In, Ge, Sn, Pb); they used X-ray powder methods for characterization. Eppinga and Wiegers [2] synthesized, besides the compounds already found by DiSalvo et al.

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Section: Discussion Of the Structuresmentioning

confidence: 99%

Section: Discussion Of the Structuresmentioning

confidence: 99%

Section: Discussion Of the Structuresmentioning

confidence: 99%

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Crystal structure and band structure calculations of and

Fang

Wiegers

Meetsma

et al. 1996

Physica B: Condensed Matter

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“…As a result, in the ordered state of Fe 0.25 NbS 2 , the Fe spins are considered to be aligned antiparallel to each other along the c-axis and parallel within the c-plane [1]. In Fe 0.33 NbS 2 the spins are antiferromagnetic both between and within the planes, and the ordering has the wurtzite form of β -MnS (the third kind ordering) [12].…”

Section: Relation Of T 2 With the Magnetic Structurementioning

confidence: 99%

⁹³Nb Nuclear Spin-Spin Relaxation in the Low-Dimensional Antiferromagnet Fe_0.25NbS₂

Okubo

2007

Zeitschrift Für Naturforschung A

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“…Besides phases with the general formulae T x NbS 2 and TxTaSe2 with T == Ti, V, Cr, Mn, Fe, Co, Ni, Rh [15][16][17][18], there are also phases with the compositions A x MS 2 and A x MSe2 with A== Li, Na or K and M==Nb or Ta [19].…”

Section: The Titanium Groupmentioning

confidence: 99%

The Layered Structures of Ternary Chalcogenides with Alkali and Transition Metals

Bronger

1976

Crystallography and Crystal Chemistry of Materials With Layered Structures

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Layered Structures of Binary Metal Chalcogenides as a Basis for the Construction of Ternary CompoundsThe structure of binary fluorides and oxides with alkali and alkaline-earth metals can be largely understood by means of the supposition of electrostatic binding forces. Thus the sequence of structure types with changing co-ordination numbers for cations and anions depending on their radial quotients, can be nearly quantitatively predicted by a simple model using electrostatically attracting and repelling forces. Moreover, the lattice energies calculated by means of the electrostatic model agree satisfactorily with those which can be experimentally determined by means of the Born-Haber cycle. The dominant role of the electrostatic binding forces decreases considerably if one changes over to the fluorides and oxides of the remaining main group and transition metals, especially when the electropositive atoms are in higher oxidation states. The binary chlorides and sulphides, bromides and selenides, as well as the iodides and tellurides of the alkali and alkaline-earth metals exhibit progressively increasing covalent binding character, especially as the atomic weight of the anionic partner increases. Analogous compounds with the other main group metals continue this tendency and the corresponding phases with the transition metals can already assume metallic properties. Above all, the systems with sulphur, selenium and tellurium, which will be discussed here in greater detail, can often be recognized as intermetallic systems. Here the existence of many phases, mostly having wide ranges of homogeneity, can be observed.The transition from the more salt-like structured chalcogenides to those already having metallic properties can be seen clearly from the example of the largely stoichiometrically composed mono-and dichalcogenides -MX and MX 2 -of the metals of the 4th period (see Tables I and II). Included in the tables are the hitherto known high pressure and high temperature phases [1].In the range of the MX compounds with the NaCl structure type, in which the cations occupy all the octahedral sites in a cubic close-packed structure of anions, mainly ionic bonds are found. Exceptions are the scandium chalcogenides, in which for scandium, the oxidation state + 3 must be assumed, the electrons not required for the inert gas configuration of the X 2 -giving rise to metallic properties. In the MX com-

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Magnetic and crystallographic structures of MexNbS2 and MexTaS2

Cited by 145 publications

References 9 publications

Crystal structure and band structure calculations of and

Crystal structure and band structure calculations of and

⁹³Nb Nuclear Spin-Spin Relaxation in the Low-Dimensional Antiferromagnet Fe_0.25NbS₂

The Layered Structures of Ternary Chalcogenides with Alkali and Transition Metals

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Magnetic and crystallographic structures of MexNbS2 and MexTaS2

Cited by 145 publications

References 9 publications

Crystal structure and band structure calculations of and

Crystal structure and band structure calculations of and

93Nb Nuclear Spin-Spin Relaxation in the Low-Dimensional Antiferromagnet Fe0.25NbS2

The Layered Structures of Ternary Chalcogenides with Alkali and Transition Metals

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⁹³Nb Nuclear Spin-Spin Relaxation in the Low-Dimensional Antiferromagnet Fe_0.25NbS₂