Materials Data on BaH2C4S4N2(O3F4)3 by Materials Project

Abstract

BaN2H2S4O9(CF3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen fluoroform molecules and two BaN2H2S4O9 sheets oriented in the (0, 1, 0) direction. In each BaN2H2S4O9 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. There are two inequivalent N5+ sites. In the first N5+ site, 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. In the second N5+ site, 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 H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the fourth S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S atom.