Materials Data on LiAlGeO4 by Materials Project

Abstract

LiAlGeO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. 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 AlO4 tetrahedra and corners with four GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four AlO4 tetrahedra and corners with four GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. 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 four LiO4 tetrahedra and corners with four AlO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom.