Materials Data on Sr3AlO4F by Materials Project

Abstract

Sr3AlO4F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.47 Å) and four longer (2.71 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.54 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.87 Å. Both Sr–F bond lengths are 2.82 Å. Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. F1- is bonded to six Sr2+ atoms to form corner-sharing FSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.