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Results for “As-C-F-H-O”

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 AsH5COF6 by Materials Project

CAsH5OF6 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two CAsH5OF6 ribbons oriented in the (0, 1, 0) direction. C4+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.09 Å. The C–O bond length is 1.48 Å. As1- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.76 Å) and two longer (1.81 Å) As–F bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.61 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a trigonal non-coplanar geometry to one C4+ and two equivalent H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As1- and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsH5C2(OF3)2 by Materials Project

C2AsH5(OF3)2 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2AsH5(OF3)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.09 Å. The C–O bond length is 1.48 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.09 Å. Both C–O bond lengths are 1.28 Å. As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.51 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one As3- and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsH3C(OF3)2 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 AsH5C2(OF3)2 by Materials Project

C2H5O2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methoxymethanol molecules and four AsF6 clusters. In each AsF6 cluster, As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- atom.

36 MATERIALS SCIENCE↗