Materials Data on MnSiO3 by Materials Project

Abstract

MnSiO3 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.31 Å. In the second 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 2.08–2.78 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 three equivalent MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom.