Materials Data on Li3MnSi2O7 by Materials Project
Li3MnSi2O7 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are one shorter (2.03 Å) and four longer (2.16 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent LiO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Mn3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi tetrahedra.