Materials Data on Fe7Sb10(Cl4O9)2 by Materials Project

Abstract

Fe7Sb10(O9Cl4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe7Sb10(O9Cl4)2 sheet oriented in the (1, 1, 0) direction. there are four inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing FeCl3O3 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. There are a spread of Fe–Cl bond distances ranging from 2.51–2.70 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. There are one shorter (2.52 Å) and one longer (2.96 Å) Fe–Cl bond lengths. In the third Fe+2.86+ site, Fe+2.86+ is bonded to four O2- and two Cl1- atoms to form distorted edge-sharing FeCl2O4 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. There are one shorter (2.67 Å) and one longer (2.68 Å) Fe–Cl bond lengths. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.94 Å. There are two shorter (2.61 Å) and two longer (2.84 Å) Fe–Cl bond lengths. There are five inequivalent Sb+2.40+ sites. In the first Sb+2.40+ site, Sb+2.40+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the second 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 2.04–2.19 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 2.00–2.08 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 2.03–2.24 Å. In the fifth Sb+2.40+ site, Sb+2.40+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe+2.86+ and one Sb+2.40+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.86+ and two equivalent Sb+2.40+ atoms. In the third O2- site, O2- is bonded to three Fe+2.86+ and one Sb+2.40+ atom to form a mixture of distorted edge and corner-sharing OFe3Sb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe+2.86+ and two Sb+2.40+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe+2.86+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Fe+2.86+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Fe+2.86+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms.