Materials Data on LiTaGeO5 by Materials Project

LiTaOGeO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.67 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ta–O bond distances ranging from 1.95–2.03 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. All Ge–O bond lengths are 1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ta5+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ta5+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ta5+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ta5+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Ta5+ atoms.