Materials Data on BiOF by Materials Project

Abstract

BiOF crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to two O2- and six F1- atoms. There are one shorter (2.19 Å) and one longer (2.70 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.33–2.62 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.81 Å. There are a spread of Bi–F bond distances ranging from 2.35–2.74 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.03 Å. There are a spread of Bi–F bond distances ranging from 2.65–2.75 Å. In the fourth Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to six O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.55 Å. There are one shorter (2.54 Å) and one longer (2.84 Å) Bi–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.