Materials Data on Te4Mo(OF4)5 by Materials Project

Abstract

MoTe4(OF4)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MoTe4(OF4)5 clusters. Mo6+ is bonded to five O2- atoms to form distorted MoO5 square pyramids that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Mo–O bond distances ranging from 1.68–1.98 Å. There are four 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 MoO5 square pyramid. The Te–O bond length is 1.92 Å. There is four shorter (1.87 Å) and one 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 MoO5 square pyramid. The Te–O bond length is 1.90 Å. All Te–F bond lengths are 1.87 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 MoO5 square pyramid. The Te–O bond length is 1.91 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the fourth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.88 Å. There is four shorter (1.87 Å) and one longer (1.92 Å) Te–F bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te6+ atom. There are twenty 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. 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. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.