Materials Data on ReTe5O6F25 by Materials Project
ReTe5O6F25 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReTe5O6F25 clusters. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with five TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Re–O bond distances ranging from 1.72–2.01 Å. There are five 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 ReO6 octahedra. The corner-sharing octahedral tilt angles are 36°. The Te–O bond length is 1.90 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 ReO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.93 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. 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 ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. The Te–O bond length is 1.94 Å. There is one shorter (1.86 Å) and four longer (1.87 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 ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. The Te–O bond length is 1.93 Å. There is two shorter (1.86 Å) and three longer (1.87 Å) Te–F bond length. In the fifth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.93 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Te6+ atom. There are twenty-five 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. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.