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12 records
All sourcesNASA NTRSDOE OSTI
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 Li3Ga7 by Materials Project

Li3Ga7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.88–3.02 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted hexagonal pyramidal geometry to three equivalent Li and four Ga atoms. There are three shorter (2.59 Å) and one longer (2.65 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.72 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Li and six Ga atoms. Both Ga–Ga bond lengths are 2.79 Å.

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 Li3Ga by Materials Project

Li3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing LiLi4Ga4 tetrahedra. All Li–Li bond lengths are 2.75 Å. All Li–Ga bond lengths are 2.75 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ga atoms. All Li–Ga bond lengths are 3.17 Å. Ga is bonded in a body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ga by Materials Project

Li3Ga is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Ga atoms to form distorted LiLi8Ga4 cuboctahedra that share corners with twelve equivalent LiLi8Ga4 cuboctahedra, edges with eight equivalent LiLi8Ga4 cuboctahedra, edges with eight equivalent GaLi12 cuboctahedra, faces with four equivalent GaLi12 cuboctahedra, and faces with ten equivalent LiLi8Ga4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.88 Å) Li–Li bond lengths. All Li–Ga bond lengths are 2.88 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent Ga atoms. All Li–Ga bond lengths are 2.76 Å. Ga is bonded to twelve Li atoms to form GaLi12 cuboctahedra that share corners with four equivalent GaLi12 cuboctahedra, edges with eight equivalent GaLi12 cuboctahedra, edges with sixteen equivalent LiLi8Ga4 cuboctahedra, faces with four equivalent GaLi12 cuboctahedra, and faces with eight equivalent LiLi8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ga14 by Materials Project

Li3Ga14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li is bonded in a 7-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.65–3.22 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.51–2.68 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.68 Å. In the third Ga site, Ga is bonded in a tetrahedral geometry to four Ga atoms. There are three shorter (2.52 Å) and one longer (2.60 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Li and four Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to two equivalent Li and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ga7 by Materials Project

Li2Ga7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.86–3.04 Å. In the second Li site, Li is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.83–3.01 Å. In the third Li site, Li is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.87–3.05 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.82 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.53–2.76 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three Li and six Ga atoms. There are one shorter (2.58 Å) and three longer (2.66 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.70 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to three Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.52–2.70 Å. In the sixth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Li and six Ga atoms. The Ga–Ga bond length is 2.49 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to three Li and six Ga atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Li and six Ga atoms. In the ninth Ga site, Ga is bonded in a distorted hexagonal pyramidal geometry to three Li and four Ga atoms. The Ga–Ga bond length is 2.65 Å. In the tenth Ga site, Ga is bonded in a 5-coordinate geometry to one Li and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGa3 by Materials Project

LiGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Ga atoms to form LiGa12 cuboctahedra that share corners with four equivalent LiGa12 cuboctahedra, edges with eight equivalent LiGa12 cuboctahedra, edges with sixteen equivalent GaLi4Ga8 cuboctahedra, faces with four equivalent LiGa12 cuboctahedra, and faces with eight equivalent GaLi4Ga8 cuboctahedra. There are four shorter (2.87 Å) and eight longer (2.90 Å) Li–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Li and eight Ga atoms to form distorted GaLi4Ga8 cuboctahedra that share corners with twelve equivalent GaLi4Ga8 cuboctahedra, edges with eight equivalent LiGa12 cuboctahedra, edges with eight equivalent GaLi4Ga8 cuboctahedra, faces with four equivalent LiGa12 cuboctahedra, and faces with ten equivalent GaLi4Ga8 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGa3 by Materials Project

LiGa3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ga atoms to form a mixture of corner and face-sharing LiGa12 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.95 Å) Li–Ga bond lengths. Ga is bonded to four equivalent Li atoms to form a mixture of distorted edge, corner, and face-sharing GaLi4 cuboctahedra.

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↗