Materials Data on USb3O2F17 by Materials Project

Abstract

USb3O2F17 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two USb3O2F17 ribbons oriented in the (0, 1, 0) direction. U6+ is bonded to two O2- and five F1- atoms to form distorted UO2F5 pentagonal bipyramids that share corners with five SbF6 octahedra. The corner-sharing octahedra tilt angles range from 1–38°. Both U–O bond lengths are 1.77 Å. There are a spread of U–F bond distances ranging from 2.35–2.45 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent UO2F5 pentagonal bipyramids. There are a spread of Sb–F bond distances ranging from 1.88–2.03 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one SbF6 octahedra and a cornercorner with one UO2F5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.88–2.14 Å. In the third Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one SbF6 octahedra and corners with two equivalent UO2F5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.88–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one U6+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one U6+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one U6+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Sb5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.