Materials Data on Cs2Sb2OF10 by Materials Project

Abstract

Cs2Sb2OF10 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.44 Å. Sb5+ is bonded to one O2- and five F1- atoms to form corner-sharing SbOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The Sb–O bond length is 1.96 Å. There is four shorter (1.93 Å) and one longer (1.94 Å) Sb–F bond length. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom.