DOI: 10.17188/1684390
title: Materials Data on Sr8Mn6Cl4O13 by Materials Project

description: Sr8Mn6O13Cl4 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.70–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are three shorter (2.60 Å) and one longer (2.62 Å) Sr–O bond lengths. There are four shorter (3.05 Å) and one longer (3.46 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.61 Å. There are four shorter (3.05 Å) and one longer (3.49 Å) Sr–Cl bond lengths. There are four inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing MnClO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.99–2.20 Å. The Mn–Cl bond length is 3.11 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to five O2- and one Cl1- atom to form distorted MnClO5 square pyramids that share corners with four MnClO5 square pyramids and a cornercorner with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.17 Å. The Mn–Cl bond length is 3.09 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.95 Å) and two longer (2.69 Å) Mn–O bond lengths. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two equivalent MnClO5 square pyramids and an edgeedge with one MnO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.35 Å) Mn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 13–50°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+2.33+ atoms. In the fourth O2- site, O2- is bonded to four Sr2+ and two Mn+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and four Mn+2.33+ atoms to form OSr2Mn4 octahedra that share corners with eight OSr4Mn2 octahedra and edges with two equivalent OSr2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+2.33+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 14°. In the eighth O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 14–43°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+2.33+ atom.