DOI: 10.17188/1729335
title: Materials Data on Sr10Mn(RuO5)4 by Materials Project

description: Sr10Mn(RuO5)4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five 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 2.58–2.78 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 2.43–2.78 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 2.43–2.78 Å. In the fifth 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 2.42–2.78 Å. Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.02 Å) Mn–O bond length. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ru–O bond distances ranging from 1.96–2.10 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ru–O bond distances ranging from 1.96–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ru+4.50+ atom to form distorted 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 Ru+4.50+ atom to form distorted 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°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn2+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.50+ 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 1–58°. In the sixth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.50+ 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 Ru+4.50+ atom to form OSr5Ru octahedra that share corners with seventeen OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Ru+4.50+ atom to form distorted 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°.