DOI: 10.17188/1686892
title: Materials Data on Mn8Si6ClO24 by Materials Project

description: Mn8Si6O24Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Mn+3.12+ sites. In the first Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.30 Å. In the second Mn+3.12+ site, Mn+3.12+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.89 Å) and two longer (1.95 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.62 Å. In the third Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form distorted 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 1.94–2.33 Å. In the fourth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three SiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.43 Å. In the fifth Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one Cl1- atom to form distorted MnClO5 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. The Mn–Cl bond length is 2.44 Å. In the sixth Mn+3.12+ site, Mn+3.12+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnClO5 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.60–1.64 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 and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Si–O bond distances ranging from 1.59–1.65 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 51–64°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.12+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.12+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.12+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.12+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.12+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.12+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.12+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.12+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.12+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Mn+3.12+ atoms.