Materials Data on Sr8Ru7O24 by Materials Project

Abstract

Sr8Ru7O24 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first 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 2.56–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.86 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 2.53–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five 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 fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.09 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. There are twelve inequivalent Ru+4.57+ sites. In the first Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ru–O bond distances ranging from 1.82–2.07 Å. In the second Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ru–O bond distances ranging from 1.84–2.04 Å. In the third Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 1.95–2.04 Å. In the fourth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ru–O bond distances ranging from 1.90–2.10 Å. In the fifth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ru–O bond distances ranging from 1.96–2.05 Å. In the sixth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 1.84–2.11 Å. In the seventh Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ru–O bond lengths. In the eighth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. In the ninth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ru–O bond lengths are 2.01 Å. In the tenth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 2.00–2.02 Å. In the eleventh Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ru–O bond lengths are 2.01 Å. In the twelfth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.90 Å) and two longer (2.01 Å) Ru–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.57+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.57+ atom. In the sixth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.57+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.57+ atoms. In the twelfth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.57+ atoms. In the fifteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two Ru+4.57+ atoms. In the eighteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Ru+4.57+ atom.