Materials Data on Na2Li3GaO4 by Materials Project

Abstract

Na2Li3GaO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, edges with four equivalent NaO6 octahedra, an edgeedge with one GaO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Na–O bond distances ranging from 2.45–2.72 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, edges with six NaO6 octahedra, edges with two equivalent GaO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six NaO6 octahedra, corners with two equivalent GaO4 tetrahedra, corners with four LiO4 tetrahedra, edges with three NaO6 octahedra, an edgeedge with one GaO4 tetrahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six NaO6 octahedra, corners with two equivalent GaO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, edges with three NaO6 octahedra, an edgeedge with one GaO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–80°. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six NaO6 octahedra, corners with six LiO4 tetrahedra, edges with three NaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–82°. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to three Na1+, three Li1+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Na1+, three Li1+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three Na1+, three Li1+, and one Ga3+ atom.