Materials Data on Ca2Pr2O5 by Materials Project

Abstract

Ca2Pr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to five O2- atoms to form corner-sharing CaO5 square pyramids. There are one shorter (2.12 Å) and four longer (2.17 Å) Ca–O bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.60 Å. In the second Pr3+ site, Pr3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pr–O bond lengths are 3.03 Å. There are two 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 Pr3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ca2+ and four equivalent Pr3+ atoms.