Materials Data on Ca2PrBeO5 by Materials Project

Ca2BePrO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.79 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+, one Be2+, and one Pr4+ atom. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Pr4+ atoms to form distorted corner-sharing OCa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+, one Be2+, and one Pr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+, one Be2+, and two equivalent Pr4+ atoms.