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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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DOE OSTI2020

Materials Data on W(ClO)2 by Materials Project

WO2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one WO2Cl2 sheet oriented in the (0, 0, 1) direction. W6+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted corner-sharing WCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.84–2.03 Å. Both W–Cl bond lengths are 2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W2Cl4O7 by Materials Project

(WO3Cl2)4O2 crystallizes in the orthorhombic Ccce space group. The structure is zero-dimensional and consists of eight water molecules and four WO3Cl2 clusters. In each WO3Cl2 cluster, W is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of W–O bond distances ranging from 1.73–2.15 Å. There are one shorter (2.37 Å) and one longer (2.43 Å) W–Cl bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent W atoms. In the second O site, O is bonded in a linear geometry to two equivalent W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a single-bond geometry to one W atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one W atom. In the second Cl site, Cl is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WCl3O 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↗