Materials Data on Sr5Cr3O12F by Materials Project

Abstract

Sr5Cr3O12F 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 2.56–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.91 Å. Both Sr–F bond lengths are 3.04 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. F1- is bonded to six equivalent Sr2+ atoms to form face-sharing FSr6 octahedra.