Materials Data on Bi2S2O9 by Materials Project

Abstract

Bi2S2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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 2.16–3.08 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 2.18–2.98 Å. In the third 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 2.21–2.90 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 2.17–2.99 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.50 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 2.18–2.80 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.54 Å) S–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two Bi3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom.