Materials Data on Sb2H3C3SCl6O5F3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1738566· OSTI ID:1738566

CH2CSb2HSO5Cl6CF3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two fluoroform molecules, two methane molecules, and two CSb2HSO5Cl6 clusters. In each CSb2HSO5Cl6 cluster, C4+ is bonded in a distorted bent 120 degrees geometry to one H1+ and one O2- atom. The C–H bond length is 1.09 Å. The C–O bond length is 1.40 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ 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 1.98–2.25 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. In the second Sb3+ site, Sb3+ 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 1.98–2.26 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one C4+ 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 1.43–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one C4+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. 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: 1738566
• Report Number(s): mp-1219693
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-F-H-O-S-Sb
Sb2H3C3SCl6O5F3
crystal structure