Materials Data on SbSN2O4F3 by Materials Project

Abstract

N2SbSO4F3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of sixteen ammonia molecules and two SbSO4F3 sheets oriented in the (0, 0, 1) direction. In each SbSO4F3 sheet, Sb3+ is bonded to three O2- and three F1- atoms to form SbO3F3 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.06–2.09 Å. All Sb–F bond lengths are 1.88 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent SbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of S–O bond distances ranging from 1.42–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.