DOI: 10.17188/1694547
title: Materials Data on Sr13Mn8O30 by Materials Project

description: Sr13Mn8O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen 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 2.45–2.85 Å. In the second 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 2.41–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.25 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.25 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.99 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. In the seventh 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 2.62–2.84 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.94 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.21 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.20 Å. In the twelfth 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 2.41–2.79 Å. In the thirteenth 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 2.46–2.86 Å. There are eight inequivalent Mn+4.25+ sites. In the first Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. In the second Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mn–O bond distances ranging from 1.84–2.14 Å. In the third Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the fourth Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Mn–O bond distances ranging from 1.85–2.03 Å. In the fifth Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Mn–O bond distances ranging from 1.86–2.03 Å. In the sixth Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the seventh Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–O bond distances ranging from 1.85–2.13 Å. In the eighth Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Mn+4.25+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.25+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Mn+4.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the eighth O2- site, O2- is bonded to three Sr2+ and two Mn+4.25+ atoms to form distorted edge-sharing OSr3Mn2 square pyramids. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the eleventh O2- site, O2- is bonded to four Sr2+ and two Mn+4.25+ atoms to form distorted OSr4Mn2 octahedra that share a cornercorner with one OSr4Mn2 octahedra and a faceface with one OSr3Mn2 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.25+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.25+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.25+ atoms. In the fifteenth O2- site, O2- is bonded to three Sr2+ and two Mn+4.25+ atoms to form distorted OSr3Mn2 square pyramids that share an edgeedge with one OSr3Mn2 square pyramid and a faceface with one OSr4Mn2 octahedra. In the sixteenth O2- site, O2- is bonded to three Sr2+ and two Mn+4.25+ atoms to form distorted OSr3Mn2 square pyramids that share an edgeedge with one OSr3Mn2 square pyramid and a faceface with one OSr4Mn2 octahedra. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.25+ atom. In the twentieth O2- site, O2- is bonded to four Sr2+ and two Mn+4.25+ atoms to form distorted OSr4Mn2 octahedra that share a cornercorner with one OSr4Mn2 octahedra and a faceface with one OSr3Mn2 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the twenty-third O2- site, O2- is bonded to three Sr2+ and two Mn+4.25+ atoms to form distorted edge-sharing OSr3Mn2 square pyramids. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Mn+4.25+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.25+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Mn+4.25+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+4.25+ atom.