Materials Data on Sr5P3ClO12 by Materials Project
Sr5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.06 Å. Both Sr–Cl bond lengths are 3.13 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. Cl1- is bonded to six equivalent Sr2+ atoms to form distorted face-sharing ClSr6 octahedra.