LixNayBa14LiN6: New Representatives of the Subnitride Family

Smetana, Volodymyr; Babizhetskyy, Volodymyr; Simon, Arndt

doi:10.1002/zaac.200700472

Cited by 7 publications

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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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Section: Introductionmentioning

confidence: 85%

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

et al. 2022

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“…In den ternären Systemen Alkalimetall-Barium-Stickstoff sind einige strukturell charakterisierte metallreiche Nitride bekannt: NaBa 3 N, Na 5 Ba 3 N, Na 16 Ba 6 N, LiBa 2 N, LiBa 3 N und Li 80 Ba 39 N 9 [1Ϫ3]. Außerdem wurden mehrere quaternäre Subnitride in den Systemen mit Natrium und Calcium Ϫ Na n Ba 14 CaN 6 (n ϭ 7, 8,14,17,21,22) [1] Ϫ oder mit Lithium und Natrium, Na 15 Li 8 Ba 12 N 6 [4] und Li x Na y Ba 14-LiN 6 (x, y ϭ 0, 14; 4, 11; 5, 10) [5], entdeckt. Die Kristallstrukturen dieser Verbindungen enthalten Oktaeder aus Ba, Ba/Ca oder Ba/Li, die direkt oder über Alkalimetallatome verknüpft und durch N-Atome zentriert sind.…”

Section: Introductionunclassified

Darstellung und Kristallstruktur der Phasen Li₂₆Na₅₈Ba₃₈E_x (E = N, H; x = 0 – 1)

Smetana

Babizhetskyy

Vajenine

et al. 2008

Zeitschrift anorg allge chemie

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Li 26 Na 58 Ba 38 E x (E ϭ N, H; x ϭ 0Ϫ1) were prepared as a majority phase by the reactions of the metals with Ba(N 3 ) 2 or BaH 2 at 250°C for five days. According to single crystal and powder X-ray diffraction investigation, all compounds are cubic, space group F43m with the unit cell parameter a ranging from 27.335(2) (x ϭ 0) to 27.554(3) (x ϭ 1, E ϭ N, H) Å and Z ϭ 4. This compound series can be described as a filled variant of Li 13 849 in which nitrogen or hydrogen atoms are found in the centre of Li 26 clusters in tetrahedral environment. Li 26 Na 58 Ba 38 E x represents a new group of metal-rich compounds extending the growing family of subnitrides.

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Suboxides and Other Low‐Valent Species

Simon

2017

Handbook of Solid State Chemistry

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Li_xNa_yBa₁₄LiN₆: New Representatives of the Subnitride Family

Abstract: Three new metal-rich phases,

Cited by 7 publications

References 18 publications

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

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

Darstellung und Kristallstruktur der Phasen Li₂₆Na₅₈Ba₃₈E_x (E = N, H; x = 0 – 1)

Suboxides and Other Low‐Valent Species

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LixNayBa14LiN6: New Representatives of the Subnitride Family

Abstract: Three new metal-rich phases,

Cited by 7 publications

References 18 publications

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

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

Darstellung und Kristallstruktur der Phasen Li26Na58Ba38Ex (E = N, H; x = 0 – 1)

Suboxides and Other Low‐Valent Species

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Li_xNa_yBa₁₄LiN₆: New Representatives of the Subnitride Family

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

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

Darstellung und Kristallstruktur der Phasen Li₂₆Na₅₈Ba₃₈E_x (E = N, H; x = 0 – 1)