Materials Data on MnSiO3 by Materials Project

Abstract

MnSiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of Mn–O bond distances ranging from 2.14–2.48 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 1.88–2.80 Å. In the third Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.73 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.58 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.30 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of Mn–O bond distances ranging from 1.87–2.44 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Mn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two 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 distorted T-shaped geometry to two Mn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Mn2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom.