Materials Data on CaPrO3 by Materials Project
CaPrO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Pr–O bond distances ranging from 2.38–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms.