Materials Data on CaPr3(CoO3)4 by Materials Project

Abstract

CaPr3(CoO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Co+3.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Co+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Co+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Co+3.25+ atoms.