Materials Data on Sr3MnRuO7 by Materials Project

Abstract

Sr3MnRuO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.45–2.80 Å. In the second 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 2.53–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.91 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Ru6+ atom to form a mixture of distorted edge and corner-sharing OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 8–49°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Mn2+ atoms to form distorted OSr4Mn2 octahedra that share corners with four OSr5Ru octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 5–49°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ru6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mn2+, and one Ru6+ atom.