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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb2HCSCl6O5F3 by Materials Project

CF3Sb2HSO5Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four Sb2HSO5Cl6 clusters. In each Sb2HSO5Cl6 cluster, there are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ 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 1.98–2.29 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. In the second Sb4+ site, Sb4+ 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 1.98–2.33 Å. There are two shorter (2.33 Å) and one longer (2.34 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.44 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sb4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sb4+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H3C3SCl6O5F3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H5C3SCl6O5F3 by Materials Project

CH3CSb2H2SO5Cl6CF3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two fluoroform molecules, two methane molecules, and two CSb2H2SO5Cl6 clusters. In each CSb2H2SO5Cl6 cluster, C+3.33+ is bonded in a trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.48 Å. 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. H1+ is bonded in a single-bond geometry to one C+3.33+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.43 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one C+3.33+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-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. There are three 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.

36 MATERIALS SCIENCE↗