Materials Data on Sb6O5F8 by Materials Project

Abstract

Sb6O5F8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sb6O5F8 ribbons oriented in the (0, 1, 0) direction. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to two O2- and one F1- atom. Both Sb–O bond lengths are 2.08 Å. The Sb–F bond length is 2.01 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Sb–O bond length is 2.16 Å. There are a spread of Sb–F bond distances ranging from 2.02–2.21 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.68 Å. There are one shorter (2.04 Å) and one longer (2.59 Å) Sb–F bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.00 Å) and one longer (2.20 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 2.21–2.42 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.03–2.46 Å. The Sb–F bond length is 2.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.01 Å) and one longer (2.15 Å) Sb–O bond lengths. There are one shorter (2.13 Å) and one longer (2.17 Å) Sb–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two Sb3+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms.