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Crystal structure of Li₃Ga(BO₃)₂.

ABSTRACT: The crystal structure of trilithium gallium bis-(orthoborate), Li₃Ga(BO₃)₂, is isotypic with Li₃Al(BO₃)₂ in a triclinic cell in space-group type P-1. The three Li and the unique Ga atom are coordinated by four O atoms each in tetra-hedra, and the two B atoms are coordinated by three O atoms in orthoborate triangles. Chains with composition [Ga₂(BO₃)₄]^6- extend along the a axis. The Li atoms inter-leave these chains in tetra-hedral inter-stices. A comparison is made between the structure model of the title compound and that of a previously reported model for a compound with the same composition [Abdullaev & Mamedov (1972 ?). Zh. Strukt. Khim. 13, 943-946.].

SUBMITTER: Smith RW

PROVIDER: S-EPMC5347076 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of Li3Ga(BO3)2.

Smith Robert W RW Holman Darien D Villa Eric M EM

Acta crystallographica. Section E, Crystallographic communications 20170228 Pt 3

The crystal structure of trilithium gallium bis-(orthoborate), Li3Ga(BO3)2, is isotypic with Li3Al(BO3)2 in a triclinic cell in space-group type P-1. The three Li and the unique Ga atom are coordinated by four O atoms each in tetra-hedra, and the two B atoms are coordinated by three O atoms in orthoborate triangles. Chains with composition [Ga2(BO3)4]6- extend along the a a ...[more]

PMID: 28316831

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Project description:Several "Beyond Li-Ion Battery" concepts such as all solid-state batteries and hybrid liquid/solid systems envision the use of a solid electrolyte to protect Li-metal anodes. These configurations are very attractive due to the possibility of exceptionally high energy densities and high (dis)charge rates, but they are far from being realized practically due to a number of issues including high interfacial resistance and difficulties associated with fabrication. One of the most promising solid electrolyte systems for these applications is Al or Ga stabilized Li7La3Zr2O12 (LLZO) based on high ionic conductivities and apparent stability against reduction by Li metal. Nevertheless, the fabrication of dense LLZO membranes with high ionic conductivity and low interfacial resistances remains challenging; it definitely requires a better understanding of the structural and electrochemical properties. In this study, the phase transition from garnet (Ia3̅d, No. 230) to "non-garnet" (I4̅3d, No. 220) space group as a function of composition and the different sintering behavior of Ga and Al stabilized LLZO are identified as important factors in determining the electrochemical properties. The phase transition was located at an Al:Ga substitution ratio of 0.05:0.15 and is accompanied by a significant lowering of the activation energy for Li-ion transport to 0.26 eV. The phase transition combined with microstructural changes concomitant with an increase of the Ga/Al ratio continuously improves the Li-ion conductivity from 2.6 × 10-4 S cm-1 to 1.2 × 10-3 S cm-1, which is close to the calculated maximum for garnet-type materials. The increase in Ga content is also associated with better densification and smaller grains and is accompanied by a change in the area specific resistance (ASR) from 78 to 24 Ω cm2, the lowest reported value for LLZO so far. These results illustrate that understanding the structure-properties relationships in this class of materials allows practical obstacles to its utilization to be readily overcome.

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Crystal structure of Li₃Ga(BO₃)₂.

Publications

Crystal structure of Li<sub>3</sub>Ga(BO<sub>3</sub>)<sub>2</sub>.

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