Materials Data on S2XeNO4F3 by Materials Project

Abstract

XeNS2O4F3 is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeNS2O4F3 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.28 Å. The Xe–F bond length is 2.07 Å. N is bonded in a trigonal planar geometry to one Xe and two S atoms. Both N–S bond lengths are 1.65 Å. There are two inequivalent S sites. In the first S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.60 Å. In the second S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.43 Å. The S–F bond length is 1.59 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one S atom. In the third F site, F is bonded in a single-bond geometry to one S atom.