Materials Data on Bi12Br5O16 by Materials Project

Abstract

Bi12O16Br5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ 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 2.26–2.30 Å. There are two shorter (3.45 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.77 Å. In the third Bi+3.08+ site, Bi+3.08+ 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 2.25–2.31 Å. There are two shorter (3.40 Å) and two longer (3.55 Å) Bi–Br bond lengths. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.36 Å. Both Bi–Br bond lengths are 3.30 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Bi–O bond lengths. Both Bi–Br bond lengths are 3.31 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.08+ and one Br1- atom. The O–Br bond length is 3.23 Å. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Bi+3.08+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Bi+3.08+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi+3.08+ atoms.