Si5-pentagonal rings and Y-shaped Si4 building blocks in Li32Si18 system: similarities with the crystalline Zintl phase Li12Si7

Osvaldo Yañez; Diego Inostroza; Luis Leyva-Parra; José Solar-Encinas; J. César Cruz; Jorge Garza; Alejandro Vásquez-Espinal; Ricardo Pino-Rios; Walter Orellana; William Tiznado

doi:10.1039/D2ME00152G

Si₅-pentagonal rings and Y-shaped Si₄ building blocks in Li₃₂Si₁₈ system: similarities with the crystalline Zintl phase Li₁₂Si₇†

Osvaldo Yañez,

^ab Diego Inostroza,

^cd Luis Leyva-Parra,

^cd José Solar-Encinas,^cd J. César Cruz,

^e Jorge Garza,^e Alejandro Vásquez-Espinal,

^f Ricardo Pino-Rios,

^f Walter Orellana

^g and William Tiznado

*^c

Author affiliations

* Corresponding authors

^a Facultad de Ingeniería y Negocios, Universidad de las Américas, Santiago 7500000, Chile

^b Center of New Drugs for Hypertension (CENDHY), Santiago 8380494, Chile

^c Computational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 275, Santiago, Chile
E-mail: wtiznado@unab.cl

^d Universidad Andres Bello, Programa de Doctorado en Fisicoquímica Molecular, Facultad de Ciencias Exactas, Santiago, Chile

^e Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, Ciudad de México, Mexico

^f Química y Farmacia, Facultad de Ciencias de la Salud, Universidad Arturo Prat, Casilla 121, Iquique 1100000, Chile

^g Departamento de Ciencias Físicas, Universidad Andres Bello, Santiago, 8370136 Chile

Abstract

Potential energy surface screening combined with density functional computations reveal that the Li₃₂Si₁₈ lowest energy structure consists of Si₄ Y-shaped and Si₅-pentagonal moieties, as observed in the crystalline Zintl-phase Li₁₂Si₇. The Li₃₂Si₁₈ system can be interpreted as an assembly of Li₁₀Si₄ (Si₄-Y) and Li₆Si₅ (Si₅-pentagonal) clusters, showing a clear growth pattern towards a material assembled from clusters. Chemical bonding analysis shows that the silicon atoms are strongly connected by covalent bonds, with a significant electron transfer from the lithium resulting in primarily electrostatic Li–Si interactions. This study establishes a structural relationship between Li–Si compounds at sub-nano, nano, and macro scales, which, together with the abundant literature on Zintl-phases of lithium silicides, may open new routes for materials design.

Molecular Systems Design & Engineering

Si₅-pentagonal rings and Y-shaped Si₄ building blocks in Li₃₂Si₁₈ system: similarities with the crystalline Zintl phase Li₁₂Si₇†

Abstract

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Si₅-pentagonal rings and Y-shaped Si₄ building blocks in Li₃₂Si₁₈ system: similarities with the crystalline Zintl phase Li₁₂Si₇

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Molecular Systems Design & Engineering