Materials Data on AgSbTe6S16(OF5)6 by Materials Project

Abstract

AgS16SbTe6(OF5)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AgS16 cluster and one SbTe6(OF5)6 cluster. In the AgS16 cluster, Ag1+ is bonded in a distorted linear geometry to four S atoms. There are two shorter (2.66 Å) and two longer (3.04 Å) Ag–S bond lengths. There are eight inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.08 Å) S–S bond lengths. In the fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two S atoms. In the fifth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) S–S bond lengths. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a trigonal non-coplanar geometry to one Ag1+ and two S atoms. In the SbTe6(OF5)6 cluster, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Sb–O bond lengths are 2.00 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 SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. The Te–O bond length is 1.89 Å. There is one shorter (1.87 Å) and four longer (1.88 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 SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. All Te–F bond lengths are 1.88 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 SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. The Te–O bond length is 1.89 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. There are fifteen 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 Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ 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.