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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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3 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScH8(NF2)3 by Materials Project

ScNF6(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one ScNF6 framework. In the ScNF6 framework, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are two shorter (2.03 Å) and four longer (2.04 Å) Sc–F bond lengths. N+1.67- is bonded to six F1- atoms to form NF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of N–F bond distances ranging from 2.73–2.85 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sc3+ and one N+1.67- atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sc3+ and one N+1.67- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sc3+ and one N+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Sc3H20N5F14 by Materials Project

(NH4)5Sc3F14 crystallizes in the tetragonal I4_1/a space group. The structure is two-dimensional and consists of four ammonium molecules and four Sc3H16(N2F7)2 sheets oriented in the (0, 0, 1) direction. In each Sc3H16(N2F7)2 sheet, there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sc–F bond distances ranging from 2.02–2.05 Å. In the second Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (1.99 Å) and four longer (2.06 Å) Sc–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on ScH4NF4 by Materials Project

ScF4NH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight ammonium molecules and two ScF4 sheets oriented in the (0, 0, 1) direction. In each ScF4 sheet, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Sc–F bond distances ranging from 2.02–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom.

36 MATERIALS SCIENCE↗