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Results for “Cl-O-V”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VCl3O4 by Materials Project

V(O2Cl)2V(OCl)4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two V(O2Cl)2 clusters and two V(OCl)4 ribbons oriented in the (0, 1, 0) direction. In each V(O2Cl)2 cluster, V is bonded in a distorted octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.82 Å. Both V–Cl bond lengths are 2.37 Å. O is bonded in a single-bond geometry to one V atom. Cl is bonded in a single-bond geometry to one V atom. In each V(OCl)4 ribbon, V is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.99 Å. Both V–Cl bond lengths are 2.27 Å. O is bonded in a distorted bent 120 degrees geometry to one V and one Cl atom. The O–Cl bond length is 1.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCl2O by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VClO by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCl2O by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(ClO2)3 by Materials Project

V(O2Cl)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two V(O2Cl)3 sheets oriented in the (0, 0, 1) direction. V is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. All V–O bond lengths are 1.82 Å. Both V–Cl bond lengths are 2.52 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.56 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one Cl atom. The O–Cl bond length is 1.81 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one V and one Cl atom. The O–Cl bond length is 1.91 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a square co-planar geometry to four O atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one V and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCl2O by Materials Project

VOCl2 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two VOCl2 sheets oriented in the (0, 0, 1) direction. V4+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing VCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.69 Å) and one longer (2.05 Å) V–O bond length. All V–Cl bond lengths are 2.42 Å. O2- is bonded in a linear geometry to two equivalent V4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗