Materials Data on Sr5As3O12F by Materials Project

Abstract

Sr5As3O12F 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 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.54–2.89 Å. The Sr–F bond length is 2.49 Å. In the second 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 2.58–3.01 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–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 As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Sr2+ atoms.