Materials Data on Mg5Fe6(S3O5)2 by Materials Project

Mg5Fe6(S3O5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S+1.33- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.42–2.47 Å. In the second Fe3+ site, Fe3+ is bonded to four S+1.33- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.42–2.47 Å. In the third Fe3+ site, Fe3+ is bonded to four S+1.33- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.42–2.47 Å. In the fourth Fe3+ site, Fe3+ is bonded to four S+1.33- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.42–2.47 Å. In the fifth Fe3+ site, Fe3+ is bonded to four S+1.33- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.48 Å) Fe–S bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to four S+1.33- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.48 Å) Fe–S bond lengths. There are six inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to four Fe3+ and one O2- atom. The S–O bond length is 3.15 Å. In the second S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to four Fe3+ and one O2- atom. The S–O bond length is 3.35 Å. In the third S+1.33- site, S+1.33- is bonded in a 6-coordinate geometry to four Fe3+ and two O2- atoms. There are one shorter (3.39 Å) and one longer (3.54 Å) S–O bond lengths. In the fourth S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to four Fe3+ atoms. In the fifth S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to four Fe3+ and one O2- atom. The S–O bond length is 3.19 Å. In the sixth S+1.33- site, S+1.33- is bonded in a 6-coordinate geometry to four Fe3+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ and one S+1.33- atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ and one S+1.33- atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ and one S+1.33- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ and one S+1.33- atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ and one S+1.33- atom.