Crystal structure determination of the new compound Sm3NbO4S3

Boyer‐Candalen, Christine; Meerschaut, A.; Palvadeau, P.

doi:10.1016/s0025-5408(00)00371-8

Cited by 8 publications

(6 citation statements)

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“…NbO 6 versus NbO 4 S 2 polyhedra. For example, in Sm 3+ 3Nb 5+ O 4 S 3 (Boyer-Candalen et al 2000), Nb 5+ makes four bonds to O 2À (1.889, 1.904, 1.929 and 2.101 Å ) and two bonds to S 2À (2.586 and 2.719 Å ). Is this polyhedron distorted, or is the bondlength variation simply due to ligand size differences?…”

Section: Comparing Bond-length Variation and Distorting Power Across mentioning

confidence: 99%

Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids

Gagné

Hawthorne

2020

IUCrJ

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Bond-length distributions are examined for 63 transition metal ions bonded to O2− in 147 configurations, for 7522 coordination polyhedra and 41 488 bond distances, providing baseline statistical knowledge of bond lengths for transition metals bonded to O2−. A priori bond valences are calculated for 140 crystal structures containing 266 coordination polyhedra for 85 transition metal ion configurations with anomalous bond-length distributions. Two new indices, Δtopol and Δcryst, are proposed to quantify bond-length variation arising from bond-topological and crystallographic effects in extended solids. Bond-topological mechanisms of bond-length variation are (1) non-local bond-topological asymmetry and (2) multiple-bond formation; crystallographic mechanisms are (3) electronic effects (with an inherent focus on coupled electronic vibrational degeneracy in this work) and (4) crystal-structure effects. The indices Δtopol and Δcryst allow one to determine the primary cause(s) of bond-length variation for individual coordination polyhedra and ion configurations, quantify the distorting power of cations via electronic effects (by subtracting the bond-topological contribution to bond-length variation), set expectation limits regarding the extent to which functional properties linked to bond-length variation may be optimized in a given crystal structure (and inform how optimization may be achieved) and more. These indices further provide an equal footing for comparing bond-length variation and the distorting power of ions across ligand types, including resolution for heteroligand polyhedra. The observation of multiple bonds is found to be primarily driven by the bond-topological requirements of crystal structures in solids. However, sometimes multiple bonds are observed to form as a result of electronic effects (e.g. the pseudo Jahn–Teller effect, PJTE); resolution of the origins of multiple-bond formation follows calculation of the Δtopol and Δcryst indices on a structure-by-structure basis. Non-local bond-topological asymmetry is the most common cause of bond-length variation in transition metal oxides and oxysalts, followed closely by the PJTE. Non-local bond-topological asymmetry is further suggested to be the most widespread cause of bond-length variation in the solid state, with no a priori limitations with regard to ion identity. Overall, bond-length variations resulting from the PJTE are slightly larger than those resulting from non-local bond-topological asymmetry, comparable with those resulting from the strong JTE, and less than those induced by π-bond formation. From a comparison of a priori and observed bond valences for ∼150 coordination polyhedra in which the strong JTE or the PJTE is the main reason underlying bond-length variation, the JTE is found not to have a cooperative relation with the bond-topological requirements of crystal structures. The magnitude of bond-length variation caused by the PJTE decreases in the following order for octahedrally coordinated d 0 transition metal oxyanions: Os8+ > Mo6+ > W6+ >> V5+ > Nb5+ > Ti4+ > Ta5+ > Hf4+ > Zr4+ > Re7+ >> Y3+ > Sc3+. Such ranking varies by coordination number; for [4] it is Re7+ > Ti4+ > V5+ > W6+ > Mo6+ > Cr6+ > Os8+ >> Mn7+; for [5] it is Os8+ > Re7+ > Mo6+ > Ti4+ > W6+ > V5+ > Nb5+. It is concluded that non-octahedral coordinations of d 0 ion configurations are likely to occur with bond-length variations that are similar in magnitude to their octahedral counterparts. However, smaller bond-length variations are expected from the PJTE for non-d 0 transition metal oxyanions.

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Section: Comparing Bond-length Variation and Distorting Power Across mentioning

confidence: 99%

Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids

Gagné

Hawthorne

2020

IUCrJ

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“…Among them, the Sm and Gd compounds display NCS structures (space group: Pna 2 1 ), while the Ce and Dy compounds exhibit CS structures (space group: Pnma ), which is mainly caused by the various coordination types and stacking direction of Nb atoms as well as the different ionic radii of RE 3+ cations. 182–185…”

Section: Re-based Chalcogenides Containing Various Asymmetric Buildin...mentioning

confidence: 99%

“…In order to better illustrate the advantages of RE-based chalcogenide compounds and address the challenges in this field, this paper provides detailed explanations for 85 representative examples out of over 400 NCS compounds. 68–187 These examples are categorized into four groups based on the various asymmetric building motifs: (1) RE-based chalcogenides containing tetrahedral motifs; (2) RE-based chalcogenides containing lone-pair-electron motifs; (3) RE-based chalcogenides containing [BS 3 ] and [P 2 Q 6 ] motifs; and (4) RE-based chalcohalides and oxychalcogenides. Finally, the conclusions and perspectives for RE-based chalcogenides and their derivatives are provided for further exploration.…”

Section: Introductionmentioning

confidence: 99%

Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate

Feng,

Zhang,

Ran

et al. 2024

Chem. Sci.

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“…However, the refinement led to bad reliability factors (R = 0.0634 and wR = 0.1439). Subsequently, we considered that Gd 3 NbS 3 O 4 could be isostructural with Sm 3 NbS 3 O 4 (Boyer-Candalen et al, 2000), i.e. we tried to refine the structure with the non-centrosymetric space group Pn2 1 a.…”

Section: Data Collectionmentioning

confidence: 99%

A gadolinium and niobium oxide sulfide, Gd₃NbS₃O₄

et al. 2003

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Crystal structure determination of the new compound Sm3NbO4S3

Cited by 8 publications

References 1 publication

Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids

Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids

Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate

A gadolinium and niobium oxide sulfide, Gd₃NbS₃O₄

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Crystal structure determination of the new compound Sm3NbO4S3

Cited by 8 publications

References 1 publication

Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids

Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids

Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate

A gadolinium and niobium oxide sulfide, Gd3NbS3O4

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A gadolinium and niobium oxide sulfide, Gd₃NbS₃O₄