Materials Data on Sb2H8C3SCl6O5 by Materials Project

Dataset · Sat May 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1662445· OSTI ID:1662445

CH2CH3CSb2H3SO5Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules, four methane molecules, and four CSb2H3SO5Cl6 clusters. In each CSb2H3SO5Cl6 cluster, C+1.33+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two SbCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three O2- and three Cl1- atoms to form SbCl3O3 octahedra that share a cornercorner with one CH3O tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.16 Å. There are a spread of Sb–Cl bond distances ranging from 2.34–2.36 Å. In the second Sb3+ site, Sb3+ is bonded to three O2- and three Cl1- atoms to form SbCl3O3 octahedra that share a cornercorner with one CH3O tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.17 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one C+1.33+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1662445
• Report Number(s): mp-1200711
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-O-S-Sb
Sb2H8C3SCl6O5
crystal structure