Materials Data on Sb2TeSeF10 by Materials Project

Abstract

Sb2TeSeF10 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.61 Å. In the second Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.02 Å. In the third Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.00 Å. In the fourth Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Te4+ is bonded in a distorted pentagonal planar geometry to two equivalent Se2- and three F1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Te–Se bond lengths. There are a spread of Te–F bond distances ranging from 2.75–2.98 Å. Se2- is bonded in a 8-coordinate geometry to two equivalent Te4+ and six F1- atoms. There are a spread of Se–F bond distances ranging from 3.13–3.53 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+, one Te4+, and one Se2- atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and two equivalent Se2- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb4+, one Te4+, and one Se2- atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Sb4+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Te4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se2- atom.