Crystal structure and antiferromagnetism of EuSb2

Hulliger, F.; Schmelczer, R.

doi:10.1016/0022-4596(78)90174-3

Cited by 48 publications

(25 citation statements)

References 8 publications

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“…Moreover, the -COHP curve of the Ge1-Ge2 dimers (Figure 3, d) is very typical of the molecular dumbbells with two pairs of filled, degenerate bonding and antibonding orbitals with π-character, in analogy with the I 2 molecule. [27] The molecular orbitals may be simplified, due to the negligible mixing between the s-and p-orbitals of Ge as follows: 1σ g 1σ* u 2σ g 1π u 2π u 1π* u 2π* g 2σ* u . This simplistic description is possible even though the dimers in this structure are not isolated but rather exo-bonded to Ag atoms.…”

Section: Electronic Band Structurementioning

confidence: 99%

On a TiNiSi‐Type Superstructure: Synthesis, Crystal and Electronic Structures of CaAgGe and Its Mn‐Substituted Derivative

Ponou

2010

Eur J Inorg Chem

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Keywords: Solid-state structures / Intermetallic phases / Zintl phases / TiNiSi-type superstructureThe compound CaAgGe and its Mn-substituted derivative CaMn 0.07 Ag 0.93 Ge were synthesized by reaction of the element mixtures at high temperature. Their structures were refined from single-crystal X-ray diffraction data. CaAgGe crystallizes in the isomorphic (i 3 ) superstructure of the TiNiSi type (CaCuGe type). The LMTO band structure calculations predicted the CaAgGe phase to be metallic. In addition, it appeared that the valence electron concentration is critical for the atomic ordering and the resulting superstructure. Thus, CaAgGe is one electron short per asymmetric unit, but a drastic narrowing of the electron shortage is achieved

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Section: Electronic Band Structurementioning

confidence: 99%

On a TiNiSi‐Type Superstructure: Synthesis, Crystal and Electronic Structures of CaAgGe and Its Mn‐Substituted Derivative

Ponou

2010

Eur J Inorg Chem

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“…If the SbÀ ÀSb bonding picture is then approximated to that of an isolated Sb 2 dimer (neglecting the mixing between the s and p orbitals)-the molecular orbitals could be simply designated as follows: 1r g 1r Ã u 2r g 1p u 2p u 1p Ã g 2p Ã g 2r Ã u . 51 Such a dimer will contain two pairs of filled, degenerate bonding and antibonding orbitals with p-character, in analogy with the I 2 molecule. Evidently, this description is overly simplistic, because the dimers in this structure type are not isolated but rather connected to four Cd atoms (two if the Cd atoms at long distances are not considered).…”

Section: Chemical Bondingmentioning

confidence: 99%

Are Ba₁₁Cd₆Sb₁₂ and Sr₁₁Cd₆Sb₁₂ Zintl phases or not? A density‐functional theory study

Xia

Bobev

2008

J Comput Chem

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The chemical bonding and the electronic band structures of two isoelectronic and isostructural Zintl compounds, Sr(11)Cd(6)Sb(12) and Ba(11)Cd(6)Sb(12), have been studied on the basis of the density-functional theory (DFT) using the tight-binding linear-muffin-tin-orbital (TB-LMTO-ASA) approach and the local-density approximation (LDA). These results reveal that the classic Zintl reasoning and the concept of two-center two-electron bonds cannot explain the subtleties of this complex structure type. The computations also suggest that the antimony dimers present in these structures play an important role and allow for a greater flexibility in optimization of the bonding with the surrounding d-metal atoms.

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“…But the diantimonide EuSb 2 (Hulliger & Schmelczer, 1978) crystallizes with a different structure type, the CaSb 2 type, box E in Fig. 1 (Deller & Eisenmann, 1976), which is a low symmetric derivative of the CeSiFe type.…”

Section: Infinite Chainsmentioning

confidence: 99%

Contribution to the crystal chemistry of rare earth chalcogenides. I. The compounds with layer structures LnX₂

Böttcher¹,

Doert²,

Arnold³

et al. 2000

Zeitschrift Für Kristallographie - Crystalline Materials

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A number of lanthanide compounds LnX 2 (Ln Sc, Y, La-Lu; X S, Se, Te), LnY 2 (Y P, As, Sb), and LnZ 2 (Z Si, Ge) are known to crystallize with a structure derivable from only one aristotype, the ZrSSi type. This structure type contains square layers of silicon atoms (in general: square layers of the element of medium electronegativity). The structural deviations observed within the different compounds are usually small and principally affect this square layer. The space groups of the derivative structures under consideration are subgroups of that of the aristotype and the group-subgroup relations are outlined. Distortions of the square layers caused by electronic reasons can mostly be understood by applying simple electron counting rules. A number of compounds with chalcogen deficiency LnX 2± ±d is noted, too, in which the occurrence of vacancies in the square layers often leads to even larger superstructures.

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Crystal structure and antiferromagnetism of EuSb2

Cited by 48 publications

References 8 publications

On a TiNiSi‐Type Superstructure: Synthesis, Crystal and Electronic Structures of CaAgGe and Its Mn‐Substituted Derivative

On a TiNiSi‐Type Superstructure: Synthesis, Crystal and Electronic Structures of CaAgGe and Its Mn‐Substituted Derivative

Are Ba₁₁Cd₆Sb₁₂ and Sr₁₁Cd₆Sb₁₂ Zintl phases or not? A density‐functional theory study

Contribution to the crystal chemistry of rare earth chalcogenides. I. The compounds with layer structures LnX₂

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Crystal structure and antiferromagnetism of EuSb2

Cited by 48 publications

References 8 publications

On a TiNiSi‐Type Superstructure: Synthesis, Crystal and Electronic Structures of CaAgGe and Its Mn‐Substituted Derivative

On a TiNiSi‐Type Superstructure: Synthesis, Crystal and Electronic Structures of CaAgGe and Its Mn‐Substituted Derivative

Are Ba11Cd6Sb12 and Sr11Cd6Sb12 Zintl phases or not? A density‐functional theory study

Contribution to the crystal chemistry of rare earth chalcogenides. I. The compounds with layer structures LnX2

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Are Ba₁₁Cd₆Sb₁₂ and Sr₁₁Cd₆Sb₁₂ Zintl phases or not? A density‐functional theory study

Contribution to the crystal chemistry of rare earth chalcogenides. I. The compounds with layer structures LnX₂