Materials Data on Sr16(Ru5O16)3 by Materials Project
Sr16(Ru5O16)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.10 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 2.55–3.07 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.10 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. In the sixth 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 2.54–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the eighth 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 2.52–3.11 Å. There are eleven inequivalent Ru+4.27+ sites. In the first Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. In the second Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There is two shorter (1.90 Å) and four longer (2.01 Å) Ru–O bond length. In the third Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. In the fourth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ru–O bond length. In the fifth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Ru–O bond distances ranging from 1.88–2.06 Å. In the sixth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Ru–O bond distances ranging from 1.98–2.07 Å. In the seventh Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. In the eighth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. In the ninth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Ru–O bond distances ranging from 2.00–2.03 Å. In the tenth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. In the eleventh Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There is two shorter (1.91 Å) and four longer (2.02 Å) Ru–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.27+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form distorted OSr4Ru2 octahedra that share corners with five OSr4Ru2 octahedra, a cornercorner with one OSr4Ru square pyramid, and edges with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and one Ru+4.27+ atom to form distorted corner-sharing OSr4Ru square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.27+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.27+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.