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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SbPCl8O by Materials Project

SbPOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four SbPOCl8 clusters. Sb5+ is bonded to one O2- and five Cl1- atoms to form SbCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Sb–O bond length is 2.27 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.40 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SbCl5O octahedra. The corner-sharing octahedral tilt angles are 37°. The P–O bond length is 1.50 Å. All P–Cl bond lengths are 1.98 Å. 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 P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ 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↗