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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb(Cl3O)2 by Materials Project

Sb(OCl3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Sb(OCl3)2 clusters. Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.48 Å. O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 2.40 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Sb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(Cl3O)2 by Materials Project

SbCl6O2 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two oxygen molecules and two SbCl6 clusters. In each SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.40 Å) and two longer (2.41 Å) Sb–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH5(Cl3O)2 by Materials Project

SbCl6H5O2 is Halite, Rock Salt-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules and four SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.44 Å. There are three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH5(Cl3O)2 by Materials Project

SbCl6H5O2 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two molecular hydrogen;dihydrate molecules and two SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.44 Å. There are six 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbP(Cl3O)2 by Materials Project

SbP(OCl3)2 is beta Polonium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SbP(OCl3)2 clusters. Sb5+ is bonded to two O2- and four Cl1- atoms to form SbCl4O2 octahedra that share corners with two equivalent PCl2O2 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Sb–O bond lengths. There are one shorter (2.35 Å) and three longer (2.36 Å) Sb–Cl bond lengths. P5+ is bonded to two O2- and two Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent SbCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. Both P–Cl bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. There are six 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 P5+ 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 P5+ atom.

36 MATERIALS SCIENCE↗