Materials Data on SbSO4F3 by Materials Project

Abstract

SbSO4F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two SbSO4F3 ribbons oriented in the (1, 0, 0) direction. Sb5+ is bonded to two O2- and three F1- atoms to form SbO2F3 square pyramids that share corners with two equivalent SO4 tetrahedra. There is one shorter (1.98 Å) and one longer (2.00 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.86–1.89 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO2F3 square pyramids. There are a spread of S–O bond distances ranging from 1.42–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are three 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 single-bond geometry to one Sb5+ atom.