Materials Data on Sr6Zn(RuO6)2 by Materials Project

Abstract

Sr6Zn(RuO6)2 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m 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 2.46–2.92 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 2.41–2.90 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 2.52–2.81 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.92–2.07 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.07 Å) and two longer (2.11 Å) Zn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with thirteen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with two equivalent OSr4ZnRu octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the second O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with eleven OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with four equivalent OSr4ZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with fifteen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with two equivalent OSr4ZnRu octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru5+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+, one Ru5+, and one Zn2+ atom to form distorted OSr4ZnRu octahedra that share corners with thirteen OSr5Ru octahedra, an edgeedge with one OSr4ZnRu octahedra, and faces with seven OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–61°.