Materials Data on SrPrFeCoO6 by Materials Project

Abstract

SrPrFeCoO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–2.94 Å. Pr3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–3.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There is two shorter (1.98 Å) and four longer (1.99 Å) Fe–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, one Fe3+, and one Co4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, one Fe3+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, one Fe3+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, one Fe3+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, one Fe3+, and one Co4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, one Fe3+, and one Co4+ atom to form distorted corner-sharing OSr2Pr2FeCo octahedra. The corner-sharing octahedral tilt angles are 1°.