Materials Data on Bi5BrO7 by Materials Project

Abstract

Bi5O7Br crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.14–2.70 Å. The Bi–Br bond length is 3.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.22 Å) and two longer (2.25 Å) Bi–O bond lengths. There are one shorter (3.42 Å) and one longer (3.71 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.19–2.64 Å. The Bi–Br bond length is 3.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi3+ and one Br1- atom. The O–Br bond length is 3.62 Å. Br1- is bonded in a 8-coordinate geometry to six Bi3+ and two equivalent O2- atoms.