Materials Data on Li2MnSiO4 by Materials Project

Abstract

Li2MnSiO4 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 to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with five equivalent MnO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with five equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.44 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and one Si4+ atom to form distorted OLi3MnSi trigonal bipyramids that share corners with two equivalent OLi3MnSi trigonal bipyramids, corners with eight OLi2MnSi trigonal pyramids, and edges with three OLi2MnSi trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share corners with five equivalent OLi3MnSi trigonal bipyramids, corners with six OLi2MnSi trigonal pyramids, and an edgeedge with one OLiMn2Si trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share a cornercorner with one OLi3MnSi trigonal bipyramid, corners with eight OLi2MnSi trigonal pyramids, and edges with two equivalent OLi3MnSi trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share corners with two equivalent OLi3MnSi trigonal bipyramids, corners with eight OLi2MnSi trigonal pyramids, an edgeedge with one OLi3MnSi trigonal bipyramid, and an edgeedge with one OLi2MnSi trigonal pyramid.