DOI: 10.17188/1707645
title: Materials Data on Sr2La2MgRuO8 by Materials Project

description: Sr2MgLa2RuO8 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.41–2.86 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 2.43–2.94 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one RuO6 octahedra and corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 1.97–2.30 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.05 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.90 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with three equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ru–O bond distances ranging from 1.96–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru4+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Ru octahedra, edges with two equivalent OSr4Ru2 octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the second O2- site, O2- is bonded to two equivalent Sr2+, one Mg2+, two equivalent La3+, and one Ru4+ atom to form distorted OSr2La2MgRu octahedra that share corners with eight OSr4Ru2 octahedra, edges with two equivalent OSr2La2MgRu octahedra, and faces with six OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form distorted OLa4Mg2 octahedra that share corners with two equivalent OSr2La2MgRu octahedra, edges with two equivalent OLa4Mg2 octahedra, and faces with four equivalent OSrLa3Mg2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ru4+ atom to form distorted OSr5Ru octahedra that share corners with fifteen OSr4Ru2 octahedra, edges with seven OSr5Ru octahedra, and faces with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 3–56°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ru4+ atom to form distorted OSr3La2Ru octahedra that share corners with fifteen OSr4Ru2 octahedra, edges with five OSr5Ru octahedra, and faces with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Mg2+ and five La3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, one Mg2+, and three La3+ atoms. In the eighth O2- site, O2- is bonded to three Sr2+, one La3+, and two equivalent Ru4+ atoms to form distorted OSr3LaRu2 octahedra that share corners with nine OSr5Ru octahedra, edges with two OSr3LaRu2 octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 2–55°. In the ninth O2- site, O2- is bonded to one Sr2+, two equivalent Mg2+, and three La3+ atoms to form distorted OSrLa3Mg2 octahedra that share corners with seven OSr5Ru octahedra, edges with two OSr3LaRu2 octahedra, and faces with four OSr2La2MgRu octahedra. The corner-sharing octahedra tilt angles range from 5–56°.