Materials Data on Sr4CePrO8 by Materials Project

Abstract

Sr4PrCeO8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.10 Å. Pr4+ is bonded to six O2- atoms to form edge-sharing PrO6 octahedra. There are two shorter (2.34 Å) and four longer (2.41 Å) Pr–O bond lengths. Ce4+ is bonded to six O2- atoms to form edge-sharing CeO6 octahedra. There are two shorter (2.18 Å) and four longer (2.35 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ce4+ atom. In the second O2- site, O2- is bonded to four Sr2+ and one Pr4+ atom to form a mixture of distorted edge and corner-sharing OSr4Pr square pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Ce4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Pr4+ atoms.