Materials Data on Bi3O4F by Materials Project

Abstract

Bi3O4F crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.62 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.85 Å. Both Bi–F bond lengths are 2.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. F1- is bonded in a distorted square co-planar geometry to four equivalent Bi3+ atoms.