Materials Data on Sr12Ru11O36 by Materials Project

Abstract

Sr12Ru11O36 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.99 Å. In the second 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 2.49–3.09 Å. In the third Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.59 Å. In the sixth 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 2.55–2.99 Å. There are seven inequivalent Ru+4.36+ sites. In the first Ru+4.36+ site, Ru+4.36+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ru–O bond distances ranging from 1.84–2.06 Å. In the second Ru+4.36+ site, Ru+4.36+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and corners with two equivalent RuO5 square pyramids. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ru–O bond distances ranging from 1.99–2.06 Å. In the third Ru+4.36+ site, Ru+4.36+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and corners with two equivalent RuO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ru–O bond distances ranging from 1.99–2.06 Å. In the fourth Ru+4.36+ site, Ru+4.36+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ru–O bond distances ranging from 1.84–2.06 Å. In the fifth Ru+4.36+ site, Ru+4.36+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are two shorter (1.99 Å) and four longer (2.04 Å) Ru–O bond lengths. In the sixth Ru+4.36+ site, Ru+4.36+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and a cornercorner with one RuO5 square pyramid. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Ru–O bond distances ranging from 1.98–2.07 Å. In the seventh Ru+4.36+ site, Ru+4.36+ is bonded to five O2- atoms to form corner-sharing RuO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Ru–O bond distances ranging from 1.96–2.03 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and two Ru+4.36+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and two Ru+4.36+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.36+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.36+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ru+4.36+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Ru+4.36+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.36+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ru+4.36+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.36+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ru+4.36+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.29 Å.