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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3GaGeO5 by Materials Project

Li3GaGeO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with four equivalent GeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Ga3+, and one Ge4+ atom to form corner-sharing OLi2GaGe tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ga3+, and one Ge4+ atom to form corner-sharing OLi2GaGe tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing OLi3Ge tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing OLi3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGaGeO4 by Materials Project

LiGaGeO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with four equivalent LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with four equivalent LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ga(GeO4)2 by Materials Project

Li5Ga(GeO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, corners with four GeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four GeO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.20 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, corners with four GeO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four GeO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, corners with four GeO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four GeO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with six LiO4 tetrahedra, and corners with four LiO4 trigonal pyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with six LiO4 tetrahedra, and corners with four LiO4 trigonal pyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ga3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLi2GaGe trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLi3Ge trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+, one Ga3+, and one Ge4+ atom to form OLi2GaGe tetrahedra that share corners with eight OLi2GaGe tetrahedra, corners with two equivalent OLi2GaGe trigonal pyramids, and an edgeedge with one OLi3Ge trigonal pyramid. In the fourth O2- site, O2- is bonded to two Li1+, one Ga3+, and one Ge4+ atom to form OLi2GaGe tetrahedra that share corners with eight OLi2GaGe tetrahedra, corners with two equivalent OLi3Ge trigonal pyramids, and an edgeedge with one OLi2GaGe trigonal pyramid. In the fifth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form OLi3Ge tetrahedra that share corners with eight OLi2GaGe tetrahedra, corners with two equivalent OLi3Ge trigonal pyramids, and an edgeedge with one OLi2GaGe trigonal pyramid. In the sixth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form OLi3Ge tetrahedra that share corners with eight OLi2GaGe tetrahedra, corners with two equivalent OLi2GaGe trigonal pyramids, and an edgeedge with one OLi3Ge trigonal pyramid. In the seventh O2- site, O2- is bonded to two Li1+, one Ga3+, and one Ge4+ atom to form corner-sharing OLi2GaGe tetrahedra. In the eighth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing OLi3Ge tetrahedra.

36 MATERIALS SCIENCE↗