DOI: 10.17188/1712411
title: Materials Data on Sr10Ti(RuO5)4 by Materials Project

description: Sr10Ti(RuO5)4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four 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 2.46–2.77 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 2.44–2.78 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 2.44–2.78 Å. In the fourth 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 2.50–2.78 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.02 Å) Ti–O bond length. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.10 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.10 Å) Ru–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ru4+ atom to form OSr5Ru octahedra that share corners with seventeen OSr5Ru octahedra, edges with eight equivalent OSr5Ru octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Ru4+ atom to form OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. The O–Sr bond length is 2.44 Å. In the third O2- site, O2- is bonded to five Sr2+ and one Ti4+ atom to form distorted OSr5Ti octahedra that share corners with nine OSr4Ru2 octahedra and edges with eight OSr5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–46°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded to four 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 OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the sixth 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 0–56°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Ru4+ atom to form OSr5Ru octahedra that share corners with thirteen OSr5Ru octahedra, edges with eight OSr5Ti octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Ru4+ atom to form OSr5Ru octahedra that share corners with seventeen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. All O–Sr bond lengths are 2.78 Å.