Materials Data on NaLi3GeO4 by Materials Project

Abstract

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.