DOI: 10.17188/1202759
title: Materials Data on Sb7Se8F35 by Materials Project

description: Sb7Se8F35 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. In the third Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.00 Å. In the fourth Sb5+ site, Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.33 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to two equivalent Se and four F1- atoms. Both Se–Se bond lengths are 2.32 Å. There are a spread of Se–F bond distances ranging from 2.74–3.06 Å. In the second Se site, Se is bonded in a 5-coordinate geometry to two equivalent Se and three F1- atoms. There are a spread of Se–F bond distances ranging from 2.77–3.04 Å. In the third Se site, Se is bonded in a 2-coordinate geometry to two equivalent Se and two F1- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Se–Se bond lengths. There are one shorter (2.70 Å) and one longer (2.78 Å) Se–F bond lengths. In the fourth Se site, Se is bonded in a 5-coordinate geometry to two equivalent Se and three F1- atoms. There are a spread of Se–F bond distances ranging from 2.72–3.10 Å. There are eighteen 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 single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se 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 single-bond geometry to one Sb5+ and one Se 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 bent 150 degrees geometry to two Sb5+ atoms. In the sixteenth F1- site, F1- is bonded in a linear geometry to two equivalent Sb5+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se atoms.