Materials Data on Li2Mn3(SiO3)4 by Materials Project

Abstract

Li2Mn3(SiO3)4 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.51 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.20 Å) Li–O bond lengths. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.13 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.11 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.10 Å) Mn–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted OLi2MnSi tetrahedra that share a cornercorner with one OLi2MnSi tetrahedra, corners with two equivalent OLiMn2Si trigonal pyramids, an edgeedge with one OLi2MnSi tetrahedra, and an edgeedge with one OLiMn2Si trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Mn2+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share corners with two equivalent OLi2MnSi tetrahedra, a cornercorner with one OLiMn2Si trigonal pyramid, an edgeedge with one OLi2MnSi tetrahedra, and an edgeedge with one OLiMn2Si trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms.