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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaLi3GeO4 by Materials Project

NaLi3GeO4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.19 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 four equivalent GeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.05 Å) Li–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.79 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Li1+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three Li1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Li1+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three Li1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiGe4O9 by Materials Project

LiNaGe4O9 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with eight GeO4 tetrahedra, and an edgeedge with one GeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one NaO5 square pyramid, corners with six GeO4 tetrahedra, and edges with two equivalent GeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. There are four 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 GeO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with three equivalent NaO5 square pyramids, and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six GeO4 tetrahedra, an edgeedge with one NaO5 square pyramid, and edges with two equivalent LiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.89–1.93 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with three equivalent NaO5 square pyramids, and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with three equivalent LiO5 square pyramids, and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ge–O bond distances ranging from 1.75–1.84 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗