DOI: 10.17188/1199581
title: Materials Data on Bi4Br2O5 by Materials Project

description: Bi4O5Br2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.15 Å. There are one shorter (3.37 Å) and one longer (3.61 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.15 Å. There are a spread of Bi–Br bond distances ranging from 3.35–3.64 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.22–2.65 Å. The Bi–Br bond length is 3.07 Å. In the fourth 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 2.22–2.66 Å. The Bi–Br bond length is 3.33 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.21–3.02 Å. The Bi–Br bond length is 3.44 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.65 Å. There are a spread of Bi–Br bond distances ranging from 3.14–3.63 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are three shorter (2.28 Å) and one longer (2.30 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.37–3.55 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.34 Å. There are a spread of Bi–Br bond distances ranging from 3.40–3.56 Å. There are ten 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 in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.52 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBi4 tetrahedra and an edgeedge with one OBi4Br tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ and one Br1- atom to form a mixture of distorted corner and edge-sharing OBi4Br tetrahedra. The O–Br bond length is 3.43 Å. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Bi3+ and two O2- atoms. In the third Br1- site, Br1- is bonded in a 7-coordinate geometry to five Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Bi3+ atoms.