DOI: 10.17188/1676957
title: Materials Data on Fe3Sb5(IO3)3 by Materials Project

description: Fe3Sb5(O3I)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3Sb5(O3I)3 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three O2- and two I1- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. There are one shorter (2.87 Å) and one longer (3.06 Å) Fe–I bond lengths. In the second Fe3+ site, Fe3+ is bonded in a distorted see-saw-like geometry to four O2- and one I1- atom. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. The Fe–I bond length is 3.15 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Fe–O bond distances ranging from 2.04–2.34 Å. The Fe–I bond length is 3.00 Å. There are five inequivalent Sb+2.40+ sites. In the first Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. The Sb–I bond length is 3.16 Å. In the second Sb+2.40+ site, Sb+2.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.61 Å. In the third Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.10 Å. In the fourth Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.23 Å. In the fifth Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Sb+2.40+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Sb+2.40+ atoms. In the fifth O2- site, O2- is bonded to three Fe3+ and one Sb+2.40+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Fe3+ and two equivalent Sb+2.40+ atoms. In the seventh O2- site, O2- is bonded to three Fe3+ and one Sb+2.40+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two Sb+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Sb+2.40+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Fe3+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Fe3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Fe3+ and one Sb+2.40+ atom.