Materials Data on Bi6Se3(BrO7)2 by Materials Project

Abstract

Bi6(SeO3)3O5Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Bi6Se3O14 framework. In the Bi6Se3O14 framework, there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.09 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.84 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.08 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.47 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.95 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the third Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Se atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Bi3+ and one Se atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Se atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one Se atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one Se atom.