DOI: 10.17188/1674653
title: Materials Data on SrZnRu5O11 by Materials Project

description: SrRu5ZnO11 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share edges with six equivalent RuO6 octahedra, edges with three equivalent ZnO5 trigonal bipyramids, and faces with six equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.98 Å. In the second 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 2.51–3.10 Å. There are four inequivalent Ru+3.60+ sites. In the first Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, corners with three ZnO5 trigonal bipyramids, a faceface with one SrO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ru–O bond distances ranging from 1.97–2.06 Å. In the second Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two ZnO5 trigonal bipyramids, an edgeedge with one SrO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ru–O bond distances ranging from 2.02–2.06 Å. In the third Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are three shorter (2.03 Å) and three longer (2.04 Å) Ru–O bond lengths. In the fourth Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ru–O bond distances ranging from 2.01–2.06 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with twelve RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are three shorter (1.92 Å) and two longer (2.39 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Zn–O bond distances ranging from 1.89–2.26 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ru+3.60+ and one Zn2+ atom to form distorted corner-sharing OZnRu3 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ru+3.60+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to one Sr2+ and three Ru+3.60+ atoms to form distorted corner-sharing OSrRu3 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms.