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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PCl3O by Materials Project

POCl3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four phosphorus oxychloride molecules. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.47 Å. All P–Cl bond lengths are 2.01 Å. O2- is bonded in a single-bond geometry to one P5+ atom. There are three 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 P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PCl3O by Materials Project

POCl3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four phosphorus oxychloride molecules. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.47 Å. All P–Cl bond lengths are 2.01 Å. O2- is bonded in a single-bond geometry to one P5+ atom. There are three 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 P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPNCl6O by Materials Project

MoPNOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MoPNOCl6 clusters. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted MoN2Cl3O octahedra that share corners with two equivalent MoN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There is one shorter (1.70 Å) and one longer (2.12 Å) Mo–N bond length. The Mo–O bond length is 2.50 Å. There are a spread of Mo–Cl bond distances ranging from 2.32–2.35 Å. In the second Mo6+ site, Mo6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted MoN2Cl3O octahedra that share corners with two equivalent MoN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There is one shorter (1.70 Å) and one longer (2.14 Å) Mo–N bond length. The Mo–O bond length is 2.55 Å. There are two shorter (2.32 Å) and one longer (2.34 Å) Mo–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one MoN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 38°. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 2.00 Å. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one MoN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 26°. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 2.00 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ 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 Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiPCl7O by Materials Project

TiPOCl7 is Copper structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four TiPOCl7 clusters. Ti4+ is bonded to one O2- and five Cl1- atoms to form TiCl5O octahedra that share a cornercorner with one PCl3O tetrahedra and an edgeedge with one TiCl5O octahedra. The Ti–O bond length is 2.17 Å. There are a spread of Ti–Cl bond distances ranging from 2.23–2.52 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one TiCl5O octahedra. The corner-sharing octahedral tilt angles are 29°. The P–O bond length is 1.49 Å. There is two shorter (1.98 Å) and one longer (1.99 Å) P–Cl bond length. O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ 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 P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UPCl7O by Materials Project

UPOCl7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two UPOCl7 ribbons oriented in the (0, 1, 0) direction. U4+ is bonded to one O2- and six Cl1- atoms to form UCl6O pentagonal bipyramids that share a cornercorner with one PCl3O tetrahedra and edges with two equivalent UCl6O pentagonal bipyramids. The U–O bond length is 2.40 Å. There are a spread of U–Cl bond distances ranging from 2.54–2.80 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one UCl6O pentagonal bipyramid. The P–O bond length is 1.49 Å. There is two shorter (1.98 Å) and one longer (1.99 Å) P–Cl bond length. O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ 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 P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnP2Cl8O3 by Materials Project

SnP2O3Cl8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one SnP2O3Cl8 cluster. Sn4+ is bonded to three O2- and three Cl1- atoms to form SnCl3O3 octahedra that share corners with three PCl2O2 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.17–2.24 Å. There are two shorter (2.37 Å) and one longer (2.39 Å) Sn–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent SnCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. Both P–O bond lengths are 1.51 Å. Both P–Cl bond lengths are 2.01 Å. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SnCl3O3 octahedra. The corner-sharing octahedral tilt angles are 30°. The P–O bond length is 1.49 Å. All P–Cl bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. There are eight 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 Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗