Materials Data on Li2Mn2Si4O11 by Materials Project

Abstract

Li2Mn2Si4O11 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.66 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 1.96–2.35 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.46 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–60°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to two Li1+, one Mn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted edge-sharing OLi2MnSi trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Mn2+, and one Si4+ atom to form distorted edge-sharing OLiMn2Si trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom.