Materials Data on Sb2H6CS(ClO)6 by Materials Project

Abstract

CH3Sb2H3S(OCl)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four methane molecules and two Sb2H3S(OCl)6 ribbons oriented in the (0, 1, 0) direction. In each Sb2H3S(OCl)6 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are two shorter (2.02 Å) and one longer (2.21 Å) Sb–O bond lengths. There are a spread of Sb–Cl bond distances ranging from 2.34–2.37 Å. In the second Sb5+ site, Sb5+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are two shorter (2.03 Å) and one longer (2.20 Å) Sb–O bond lengths. There are two shorter (2.35 Å) and one longer (2.36 Å) Sb–Cl bond lengths. In the third Sb5+ site, Sb5+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.20 Å. There are a spread of Sb–Cl bond distances ranging from 2.34–2.37 Å. In the fourth Sb5+ site, Sb5+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are two shorter (2.02 Å) and one longer (2.22 Å) Sb–O bond lengths. There are a spread of Sb–Cl bond distances ranging from 2.34–2.36 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.51 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.51 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.