DOI: 10.17188/1695181
title: Materials Data on FeTe3S3Cl3(OF2)9 by Materials Project

description: FeTe3S3Cl3(OF2)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeTe3S3Cl3(OF2)9 clusters. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TeOF5 octahedra and corners with three SClO2F tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Fe–O bond distances ranging from 1.89–2.28 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.87 Å. There is four shorter (1.88 Å) and one longer (1.89 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. The Te–O bond length is 1.86 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. The Te–O bond length is 1.86 Å. There is four shorter (1.88 Å) and one longer (1.89 Å) Te–F bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to two O2-, one Cl1-, and one F1- atom to form distorted SClO2F tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is one shorter (1.42 Å) and one longer (1.45 Å) S–O bond length. The S–Cl bond length is 1.97 Å. The S–F bond length is 1.57 Å. In the second S6+ site, S6+ is bonded to two O2-, one Cl1-, and one F1- atom to form distorted SClO2F tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.42 Å) and one longer (1.45 Å) S–O bond length. The S–Cl bond length is 1.98 Å. The S–F bond length is 1.57 Å. In the third S6+ site, S6+ is bonded to two O2-, one Cl1-, and one F1- atom to form distorted SClO2F tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is one shorter (1.42 Å) and one longer (1.44 Å) S–O bond length. The S–Cl bond length is 1.97 Å. The S–F bond length is 1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.