Materials Data on NaSr3CeP3O13 by Materials Project

Abstract

NaSr3CeP3O13 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.48 Å) and three longer (2.58 Å) Na–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.02 Å. Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.56 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Ce4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Sr2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, one Ce4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, one Ce4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one P5+ atom.