Materials Data on Bi3O4F by Materials Project

Abstract

Bi3O4F crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Bi3O4F sheet oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three O2- and two equivalent F1- atoms to form edge-sharing BiO3F2 square pyramids. There are one shorter (2.14 Å) and two longer (2.23 Å) Bi–O bond lengths. Both Bi–F bond lengths are 2.54 Å. 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 2.19–2.70 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.57 Å. Both Bi–F bond lengths are 3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to five Bi3+ atoms to form distorted edge-sharing OBi5 square pyramids. F1- is bonded in a distorted L-shaped geometry to four Bi3+ atoms.