Materials Data on Sb5O7F by Materials Project

Abstract

Sb5O7F crystallizes in the orthorhombic Ibca space group. The structure is two-dimensional and consists of two Sb5O7F sheets oriented in the (0, 0, 1) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.07–2.70 Å. The Sb–F bond length is 2.80 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.02 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. There are two shorter (2.13 Å) and two longer (2.18 Å) Sb–O bond lengths. Both Sb–F bond lengths are 2.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Sb3+ and two equivalent F1- atoms. There are one shorter (2.79 Å) and one longer (3.06 Å) O–F bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sb3+ atoms. F1- is bonded in a 8-coordinate geometry to four Sb3+ and four equivalent O2- atoms.