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DOE OSTI2024

Comparative Analysis of Reactivity of Al and Ga Doped Garnet Solid State Electrolyte at the Interface with Li Metal

Lithium garnet (Li 7 La 3 Zr 2 O 12 , LLZO) based solid electrolytes are leading candidate materials for all-solid-state batteries with lithium metal anodes because of their high ionic conductivity, high mechanical toughness, and superior electrochemical stability. While doping LLZO with Al and Ga increases its ionic conductivity by stabilizing the cubic phase, the impact of dopants on its (electro)chemical stability at the interfaces with Li metal is critical. Here, our study of differences between Al- and Ga-doped LLZO when interfaced with lithium metal using X-ray photoelectron spectroscopy and density functional theory shows a higher propensity of Ga to move across LLZO interface with Li metal and form Ga-Li alloy. Additionally, neutron diffraction reveals loss of cubic phase resulting from the loss of dopant that explains electrochemical behavior differences between Ga- and Al-doped LLZO. Overall, our study reveals the key role of dopant chemistry in enabling stable solid electrolyte materials for all-solid-state batteries.

Klenk, Matthew↗

DOE OSTI2020

Materials Data on LiGa by Materials Project

LiGa is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two LiGa frameworks. Li is bonded to four equivalent Ga atoms to form distorted corner-sharing LiGa4 tetrahedra. All Li–Ga bond lengths are 2.71 Å. Ga is bonded to four equivalent Li atoms to form distorted corner-sharing GaLi4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Ga by Materials Project

Li2Ga crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li2Ga sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted water-like geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.75 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four equivalent Ga atoms. There are two shorter (2.67 Å) and two longer (2.82 Å) Li–Ga bond lengths. Ga is bonded in a 6-coordinate geometry to six Li atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Ga2 by Materials Project

Li3Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.78 Å. In the second Li site, Li is bonded to four equivalent Ga atoms to form a mixture of distorted corner and edge-sharing LiGa4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.82 Å) Li–Ga bond lengths. Ga is bonded in a 5-coordinate geometry to five Li atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li5Ga4 by Materials Project

Li5Ga4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ga atoms to form a mixture of distorted edge and corner-sharing LiGa4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.79 Å) Li–Ga bond lengths. In the second Li site, Li is bonded to four Ga atoms to form distorted corner-sharing LiGa4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.77 Å) Li–Ga bond lengths. In the third Li site, Li is bonded in a distorted linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.78 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five Li atoms. In the second Ga site, Ga is bonded to four Li atoms to form distorted corner-sharing GaLi4 tetrahedra.

36 MATERIALS SCIENCE↗