Materials Data on Sr6La4Mg2Ru3O20 by Materials Project

Abstract

Sr6Mg2La4Ru3O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four O2- atoms to form distorted SrO4 tetrahedra that share corners with two equivalent RuO6 octahedra and corners with three equivalent SrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Sr–O bond distances ranging from 2.33–2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.88 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.79 Å. Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.92–2.42 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.60 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.50 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent SrO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ru–O bond distances ranging from 1.96–2.08 Å. In the second Ru4+ site, Ru4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Ru–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one La3+, and one Ru4+ atom to form OSr2LaRu tetrahedra that share corners with six OSr2LaRu tetrahedra, corners with two equivalent OSrLa2Mg trigonal pyramids, and edges with three OSrLa2Ru tetrahedra. In the second O2- site, O2- is bonded to one Sr2+, two equivalent La3+, and one Ru4+ atom to form distorted OSrLa2Ru tetrahedra that share corners with six OSr2LaRu tetrahedra, corners with two equivalent OSrLa2Mg trigonal pyramids, edges with three OSr3Ru tetrahedra, and an edgeedge with one OSrLa2Mg trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form OLa4Mg2 octahedra that share corners with two equivalent OSrLa2Mg trigonal pyramids and edges with two equivalent OLa4Mg2 octahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one Ru4+ atom to form distorted OSr3Ru tetrahedra that share corners with six OSr2LaRu tetrahedra and an edgeedge with one OSrLa2Ru tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ru4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, one La3+, and one Ru4+ atom to form OSr2LaRu tetrahedra that share corners with six OSrLa2Ru tetrahedra, an edgeedge with one OSr2LaRu tetrahedra, and edges with two equivalent OSrLa2Mg trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, and two equivalent La3+ atoms. In the eighth O2- site, O2- is bonded to one Sr2+, one Mg2+, and two equivalent La3+ atoms to form distorted OSrLa2Mg trigonal pyramids that share a cornercorner with one OLa4Mg2 octahedra, corners with four OSr2LaRu tetrahedra, corners with two equivalent OSrLa2Mg trigonal pyramids, and edges with three OSrLa2Ru tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. In the tenth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Sr2+ and two equivalent Ru4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Mg2+, and one La3+ atom.