Materials Data on Bi3BrO4 by Materials Project

Abstract

Bi3O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.50–3.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.52–3.57 Å. In the third Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.48–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight Bi3+ atoms.