Materials Data on Cs2TeOF4 by Materials Project

Abstract

Cs2TeOF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight equivalent F1- atoms. The Cs–O bond length is 3.10 Å. There are four shorter (2.97 Å) and four longer (3.54 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four equivalent O2- and eight equivalent F1- atoms. There are two shorter (3.43 Å) and two longer (3.67 Å) Cs–O bond lengths. There are four shorter (3.27 Å) and four longer (3.36 Å) Cs–F bond lengths. Te4+ is bonded in a square pyramidal geometry to one O2- and four equivalent F1- atoms. The Te–O bond length is 1.82 Å. All Te–F bond lengths are 2.11 Å. O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Te4+ atom. F1- is bonded in a 1-coordinate geometry to four Cs1+ and one Te4+ atom.