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Results for “Cl-Cs-Ga”

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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsGaCl4 by Materials Project

CsGaCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–4.04 Å. Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.22 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3GaCl6 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 Cs8Ga11Cl by Materials Project

Cs8Ga11Cl crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to seven Ga and one Cl atom. There are a spread of Cs–Ga bond distances ranging from 3.77–4.28 Å. The Cs–Cl bond length is 3.56 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to nine Ga and one Cl atom. There are a spread of Cs–Ga bond distances ranging from 3.98–4.35 Å. The Cs–Cl bond length is 3.82 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Cs and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.97 Å. In the second Ga site, Ga is bonded to six equivalent Cs and six Ga atoms to form a mixture of distorted edge and face-sharing GaCs6Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Cs and four Ga atoms. The Ga–Ga bond length is 2.78 Å. Cl is bonded in a body-centered cubic geometry to eight Cs atoms.

36 MATERIALS SCIENCE↗