Materials Data on Bi2(S2O7)3 by Materials Project

Abstract

Bi2(S2O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first 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 2.43–2.50 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–3.01 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.71 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.65 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.66 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.68 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond 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 single-bond geometry to one Bi3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted 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 one 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 single-bond geometry to one Bi3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom.