Materials Data on Li2Mn2Si2O7 by Materials Project
Li2Mn2Si2O7 crystallizes in the monoclinic P2_1/c 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 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.60 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.52 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Mn2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one Si4+ atom to form distorted corner-sharing OLiMn2Si tetrahedra.