DOI: 10.17188/1758802
title: Materials Data on Sr3Ca3(Ru2O7)2 by Materials Project

description: Sr3Ca3(Ru2O7)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 2.48–3.08 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 2.47–3.18 Å. In the third 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 2.38–3.06 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.74 Å. There are four inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–27°. There are a spread of Ru–O bond distances ranging from 2.00–2.05 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ru–O bond distances ranging from 2.02–2.04 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ru–O bond distances ranging from 1.98–2.04 Å. In the fourth Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–27°. There are a spread of Ru–O bond distances ranging from 1.99–2.04 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+, two Ca2+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two Ca2+, and one Ru4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Ca2+, and one Ru4+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Ru4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and two Ru4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ca2+, and two Ru4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ru4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and two Ru4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Ru4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ru4+ atoms.