Materials Data on KS2N(O2F)2 by Materials Project

Abstract

KN(SO2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight ammonia molecules and one KS2(O2F)2 framework. In the KS2(O2F)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.78–3.21 Å. The K–F bond length is 3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.78–3.25 Å. The K–F bond length is 3.18 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.62 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one K1+ and one S2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one S2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.