Materials Data on UTe6(OF5)6 by Materials Project

Abstract

UTe6(OF5)6 is Protactinium structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two UTe6(OF5)6 clusters. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. All U–O bond lengths are 2.07 Å. There are two 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 UO6 octahedra. The corner-sharing octahedral tilt angles are 9°. The Te–O bond length is 1.91 Å. There is one shorter (1.86 Å) and four longer (1.87 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 UO6 octahedra. The corner-sharing octahedral tilt angles are 10°. The Te–O bond length is 1.91 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one U6+ and one Te6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one U6+ and one Te6+ atom. There are eight 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.