Materials Data on Bi3O4F by Materials Project

Abstract

Bi3O4F crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO3F2 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.17 Å. There are one shorter (2.66 Å) and one longer (2.73 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. F1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Bi3+ atoms.