Materials Data on Sr8Mn6Cu4S4O15 by Materials Project

Abstract

Sr8Mn6Cu4S4O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.06 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four O2- atoms. There are a spread of Sr–S bond distances ranging from 3.17–3.20 Å. There are a spread of Sr–O bond distances ranging from 2.48–2.60 Å. There are two inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.05 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There is three shorter (1.92 Å) and two longer (1.98 Å) Mn–O bond length. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. In the second Cu+1.25+ site, Cu+1.25+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–S bond lengths. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four Cu+1.25+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted octahedral geometry to four Sr2+ and two equivalent Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn+2.83+ atoms.