Materials Data on Pr(CoO3)2 by Materials Project

Abstract

Pr(CoO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pr4+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.68 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Co–O bond distances ranging from 1.78–2.09 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Co–O bond distances ranging from 1.78–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Co4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Co4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Co4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr4+ and two Co4+ atoms.