DOI: 10.17188/1297815
title: Materials Data on Li2Mn3Si3O10 by Materials Project

description: Li2Mn3Si3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent MnO6 octahedra, corners with four SiO4 tetrahedra, edges with two MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Li–O bond distances ranging from 2.00–2.51 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with three equivalent LiO5 square pyramids, corners with five SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Mn–O bond distances ranging from 2.11–2.61 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of Mn–O bond distances ranging from 2.18–2.26 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 corners with four MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one SiO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra, corners with six equivalent LiO5 square pyramids, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Si4+ atom to form distorted OLi2MnSi tetrahedra that share corners with four OLi2MnSi tetrahedra, corners with two equivalent OMn3Si trigonal pyramids, and an edgeedge with one OLi2MnSi tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Mn2+, and two Si4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Mn2+, and one Si4+ atom to form distorted OLiMn2Si tetrahedra that share corners with four OLi2MnSi tetrahedra, corners with three equivalent OMn3Si trigonal pyramids, and an edgeedge with one OMn3Si trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Mn2+ and one Si4+ atom to form distorted OMn3Si trigonal pyramids that share corners with five OLi2MnSi tetrahedra, corners with three equivalent OMn3Si trigonal pyramids, and an edgeedge with one OLiMn2Si tetrahedra.