Materials Data on MnSi2O5 by Materials Project

Abstract

MnSi2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.47 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.75–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Si4+ atoms.