Materials Data on LiTaSiO5 by Materials Project
LiTaOSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.06 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 SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ta–O bond distances ranging from 1.91–2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. All Si–O bond lengths are 1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ta5+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ta5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ta5+, and one Si4+ atom.