DOI: 10.17188/1318413
title: Materials Data on Mn4(SiO3)5 by Materials Project

description: Mn4(SiO3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.20 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.46 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.40 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.64 Å. There are five 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 14–67°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.59–1.68 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 corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mn+2.50+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.50+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+2.50+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one Si4+ atom.