Materials Data on Sb2SeI2F11 by Materials Project

Abstract

Sb2SeI2F11 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two Sb2SeI2F11 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. In the second Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are five shorter (1.90 Å) and one longer (2.11 Å) Sb–F bond lengths. In the third Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sb–F bond distances ranging from 1.90–2.06 Å. In the fourth Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 4-coordinate geometry to one Se1-, two I2+, and two F1- atoms. The Se–Se bond length is 2.96 Å. There are one shorter (2.47 Å) and one longer (2.49 Å) Se–I bond lengths. There are one shorter (2.96 Å) and one longer (3.07 Å) Se–F bond lengths. In the second Se1- site, Se1- is bonded in a 8-coordinate geometry to one Se1-, two I2+, and five F1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Se–I bond lengths. There are a spread of Se–F bond distances ranging from 2.93–3.61 Å. There are four inequivalent I2+ sites. In the first I2+ site, I2+ is bonded in a single-bond geometry to one Se1- atom. In the second I2+ site, I2+ is bonded in a single-bond geometry to one Se1- atom. In the third I2+ site, I2+ is bonded in a single-bond geometry to one Se1- atom. In the fourth I2+ site, I2+ is bonded in a single-bond geometry to one Se1- atom. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one Se1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se1- 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 distorted single-bond geometry to one Sb4+ and two Se1- atoms. 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+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. 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 single-bond geometry to one Sb4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and two Se1- atoms. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom.