Synthesis and Crystal Structure of the New Quaternary Subnitride Na15Li8Ba12N6

Smetana, Volodymyr; Babizhetskyy, Volodymyr; Vajenine, Grigori V.; Simon, Arndt

doi:10.1002/zaac.200700192

Cited by 10 publications

(4 citation statements)

References 19 publications

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“…The Cs network in I is not planar and the Cs−Cs−Cs angles in the hexagons, with values ranging between 107°and 112°, approach on average the classic value found for the carbon network in the diamond structure −109.5°(Figure 2). 35 This structural fragment points us to the subnitride chemistry, where in Na 15 Li 8 Ba 12 N 6 identical Na layers have been detected, 36 placing this compound closer to salt-like formations (see also Electronic Structures section). The majority of the atomic positions in the crystal structure of I are well ordered, while for one crystallographic site (Au/Ga)3 mixing occurs because of electronic reasons that lead to the maximization of heteroatomic contacts.…”

Section: ■ Results and Discussionmentioning

confidence: 93%

Layered Structures and Disordered Polyanionic Nets in the Cation-Poor Polar Intermetallics CsAu_1.4Ga_2.8 and CsAu₂Ga_2.6

Smetana

Steinberg

Mudring

2017

Crystal Growth & Design

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Gold intermetallics are known for their unusual structures and bonding patterns. Two new compounds have been discovered in the cation-poor part of the Cs–Au–Ga system. Both compounds were obtained directly by heating the elements at elevated temperatures. Structure determinations based on single-crystal X-ray diffraction analyses revealed two structurally and compositionally related formations: CsAu1.4Ga2.8 (I) and CsAu2Ga2.6 (II) crystallize in their own structure types (I: R3̅, a = 11.160(2) Å, c = 21.706(4) Å, Z = 18; II: R3̅, a = 11.106(1) Å, Å, c = 77.243(9) Å, Z = 54) and contain hexagonal cationic layers of cesium. This is a unique structural motif, which has never been observed for the other (lighter) alkali metals in combination with Au and post transition elements. The polyanionic part is characterized in contrast by Au/Ga tetrahedral stars, a structural feature that is characteristic for light alkali metal representatives, and disordered sites with mixed Au/Ga occupancies that occur in both structures with a more significant disorder in the polyanionic component of CsAu2Ga2.6. Examinations of the electronic band structure for a model approximating the composition of CsAu1.4Ga2.8 have been completed using density-functional-theory-based methods and reveal a deep pseudogap at E F. Bonding analysis by evaluating the crystal orbital Hamilton populations show dominant heteroatomic Au–Ga bonds and only a negligible contribution from Cs pairs.

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Section: ■ Results and Discussionmentioning

confidence: 93%

Layered Structures and Disordered Polyanionic Nets in the Cation-Poor Polar Intermetallics CsAu_1.4Ga_2.8 and CsAu₂Ga_2.6

Smetana

Steinberg

Mudring

2017

Crystal Growth & Design

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“…Its structure contains ∞ 1 [NBa 6/2 ] chains nearly identical with those found in NaBa 3 N. In 2007, Smetana et al reported two subnitrides of Ba and Li, LiBa 2 N and LiBa 3 N. LiBa 2 N has a tetragonal structure (space group, P 4 2 / nmc ), and its structure contains infinite mutually perpendicular rows of edge-sharing NBa 5 Li octahedra, and LiBa 3 N is isostructural with NaBa 3 N . The subnitrides of alkaline earth metals and alkali metals are still being excavated these years, − although all subnitrides are both air- and water-sensitive.…”

Section: Introductionmentioning

confidence: 85%

First-Principles Study of Three-Dimensional Electrides Containing One-Dimensional [Ba₃N]³⁺ Chains

et al. 2022

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Electrides, a unique type of compound where electrons act as anions, have a high electron mobility and a low work function, which makes them promising for applications in electronic devices and high-performance catalysts. The discovery of novel electrides and the expansion of the electride family have great significance for their promising applications. Herein, we reported four three-dimensional (3D) electrides by coupling crystal structure database searches and first-principles electronic structure analysis. Subnitrides (Ba 3 N, LiBa 3 N, NaBa 3 N, and Na 5 Ba 3 N) containing one-dimensional (1D) [Ba 3 N] 3+ chains are identified as 3D electrides for the first time. The anionic electrons are confined in the 3D interstitial space of Ba 3 N, LiBa 3 N, NaBa 3 N, and Na 5 Ba 3 N. Interestingly, with the increase of Na content, the excess electrons of Na 5 Ba 3 N play two roles of metallic bonding and anionic electrons. Therefore, the subnitrides containing 1D [Ba 3 N] 3+ chains can be regarded as a new family of 3D electrides, where anionic electrons reside in the 3D interstitial spaces and provide a conduction path. These materials not only are experimentally synthesizable 3D electrides but also are promising to be exfoliated into advanced 1D nanowire materials. Furthermore, our work suggests a discovery strategy of novel electrides based on one parent framework like [Ba 3 N] 3+ chains, which would accelerate the mining of electrides from the crystal structure database.

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“…In these compounds Li has been shown not only to participate in metallic bonding to barium atoms, but also in ionic LiϪN bonding. The next logical step Ϫ investigation of the influence of sodium on the composition and structure of these subnitrides Ϫ was also successful and the first such compound with composition Na 15 Li 8 Ba 12 N 6 was found [9]. In this work we report on the synthesis and crystal structures of three new representatives, Li 4…”

Section: Introductionmentioning

confidence: 95%

Li_xNa_yBa₁₄LiN₆: New Representatives of the Subnitride Family

Smetana

Babizhetskyy

Simon

2008

Zeitschrift anorg allge chemie

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Synthesis and Crystal Structure of the New Quaternary Subnitride Na₁₅Li₈Ba₁₂N₆

Abstract: ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.

Cited by 10 publications

References 19 publications

Layered Structures and Disordered Polyanionic Nets in the Cation-Poor Polar Intermetallics CsAu_1.4Ga_2.8 and CsAu₂Ga_2.6

Layered Structures and Disordered Polyanionic Nets in the Cation-Poor Polar Intermetallics CsAu_1.4Ga_2.8 and CsAu₂Ga_2.6

First-Principles Study of Three-Dimensional Electrides Containing One-Dimensional [Ba₃N]³⁺ Chains

Li_xNa_yBa₁₄LiN₆: New Representatives of the Subnitride Family

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Synthesis and Crystal Structure of the New Quaternary Subnitride Na15Li8Ba12N6

Abstract: ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.

Cited by 10 publications

References 19 publications

Layered Structures and Disordered Polyanionic Nets in the Cation-Poor Polar Intermetallics CsAu1.4Ga2.8 and CsAu2Ga2.6

Layered Structures and Disordered Polyanionic Nets in the Cation-Poor Polar Intermetallics CsAu1.4Ga2.8 and CsAu2Ga2.6

First-Principles Study of Three-Dimensional Electrides Containing One-Dimensional [Ba3N]3+ Chains

LixNayBa14LiN6: New Representatives of the Subnitride Family

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Synthesis and Crystal Structure of the New Quaternary Subnitride Na₁₅Li₈Ba₁₂N₆

Layered Structures and Disordered Polyanionic Nets in the Cation-Poor Polar Intermetallics CsAu_1.4Ga_2.8 and CsAu₂Ga_2.6

Layered Structures and Disordered Polyanionic Nets in the Cation-Poor Polar Intermetallics CsAu_1.4Ga_2.8 and CsAu₂Ga_2.6

First-Principles Study of Three-Dimensional Electrides Containing One-Dimensional [Ba₃N]³⁺ Chains

Li_xNa_yBa₁₄LiN₆: New Representatives of the Subnitride Family