Materials Data on LiSiPO5 by Materials Project

LiSiPO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.15 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.71–1.92 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Si4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Si4+ atoms.