DOI: 10.17188/1279956
title: Materials Data on Sb2Te(SeF5)2 by Materials Project

description: Sb2Te(SeF5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five 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 1.90–2.03 Å. In the second 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 1.94–2.28 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 1.90–1.99 Å. In the fourth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. In the fifth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted water-like geometry to two Se2- atoms. There are one shorter (2.53 Å) and one longer (2.60 Å) Te–Se bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Se2- and two F1- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Te–Se bond lengths. There are one shorter (2.91 Å) and one longer (3.02 Å) Te–F bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two Te4+ and five F1- atoms. There are a spread of Se–F bond distances ranging from 3.09–3.44 Å. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two Se2- and three F1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Se–Se bond lengths. There are a spread of Se–F bond distances ranging from 3.26–3.52 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to one Te4+, one Se2-, and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.15–3.52 Å. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Te4+ and one Se2- atom. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- 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 single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Se2- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+, one Te4+, and one Se2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Te4+ 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 single-bond geometry to one Sb5+ and one Se2- atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. 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+ and one Se2- atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Se2- atoms.