Materials Data on CsNa3Li12(GeO4)4 by Materials Project

CsNa3Li12(GeO4)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.01 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.57 Å) and four longer (2.84 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.83 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 four equivalent GeO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, three Li1+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ONa2Li3Ge octahedra. The corner-sharing octahedral tilt angles are 66°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one Na1+, three Li1+, and one Ge4+ atom.