Materials Data on Sr3CePC3O13 by Materials Project

Abstract

Sr3CeC3PO13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.80 Å. Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.68 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Ce3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P5+ atom.