Materials Data on Sr8Mn6Cu4Se4O15 by Materials Project

Sr8Mn6Cu4Se4O15 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 4-coordinate geometry to four equivalent Se2- and four O2- atoms. There are two shorter (3.24 Å) and two longer (3.28 Å) Sr–Se bond lengths. There are a spread of Sr–O bond distances ranging from 2.45–2.62 Å. In the second 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 2.65–3.13 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 1.99–2.05 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four Cu+1.25+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two Mn+2.83+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+2.83+ atoms to form distorted corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the third O2- site, O2- is bonded in a 4-coordinate 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 6-coordinate geometry to four 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. In the seventh O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn+2.83+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the eighth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn+2.83+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–59°.