Materials Data on SrC4S4N2(O2F3)4 by Materials Project

Abstract

SrC2N2S4(O4F3)2(CF3)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one SrC2N2S4(O4F3)2 sheet oriented in the (1, 0, 0) direction. In the SrC2N2S4(O4F3)2 sheet, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.71 Å. C4+ is bonded in a trigonal non-coplanar geometry to one S and three F1- atoms. The C–S bond length is 1.88 Å. All C–F bond lengths are 1.35 Å. N5+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to one C4+, one N5+, and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S site, S is bonded in a 4-coordinate geometry to one N5+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one S atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.